REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w4i_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKIGVFDSGV GGFSVLKSLL KARLFDEIIY YGDSARVPYG TKDPTTIKQF DATA SEQUENCE GLEALDFFKP HEIELLIVAC NTASALALEE MQKYSKIPIV GVIEPSILAI DATA SEQUENCE KRQVEDKNAP ILVLGTKATI QSNAYDNALK QQGYLNISHL ATSLFVPLIE DATA SEQUENCE ESILEGELLE TCMHYYFTPL EILPEVIILG CTHFPLIAQK IEGYFMGHFA DATA SEQUENCE LPTPPLLIHS GDAIVEYLQQ KYALKNNACT FPKVEFHASG DVIWLERQAK DATA SEQUENCE EWLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.104 0.000 1.140 1 M CA 0.000 55.373 55.300 0.121 0.000 0.988 1 M CB 0.000 32.728 32.600 0.214 0.000 1.302 2 K N 5.563 125.975 120.400 0.020 0.000 2.265 2 K HA 0.751 5.071 4.320 0.001 0.000 0.267 2 K C -1.350 175.169 176.600 -0.135 0.000 0.994 2 K CA -0.544 55.727 56.287 -0.026 0.000 0.860 2 K CB 0.963 33.466 32.500 0.005 0.000 1.099 2 K HN 0.658 nan 8.250 nan 0.000 0.448 3 I N -0.252 120.172 120.570 -0.245 0.000 3.108 3 I HA 0.709 4.879 4.170 0.001 0.000 0.312 3 I C -0.148 175.794 176.117 -0.290 0.000 1.095 3 I CA -1.044 60.024 61.300 -0.386 0.000 1.000 3 I CB 2.197 39.719 38.000 -0.797 0.000 1.229 3 I HN 0.542 nan 8.210 nan 0.000 0.454 4 G N 1.748 110.310 108.800 -0.396 0.000 2.417 4 G HA2 0.653 4.614 3.960 0.001 0.000 0.334 4 G HA3 0.653 4.614 3.960 0.001 0.000 0.334 4 G C -1.330 173.344 174.900 -0.377 0.000 1.150 4 G CA -0.737 44.074 45.100 -0.481 0.000 0.923 4 G HN 0.528 nan 8.290 nan 0.000 0.485 5 V N 1.702 121.530 119.914 -0.142 0.000 2.531 5 V HA 0.492 4.613 4.120 0.001 0.000 0.301 5 V C -1.273 174.799 176.094 -0.036 0.000 1.034 5 V CA -0.726 61.524 62.300 -0.083 0.000 0.865 5 V CB 1.457 33.301 31.823 0.036 0.000 0.995 5 V HN 0.677 nan 8.190 nan 0.000 0.424 6 F N 4.672 124.520 119.950 -0.171 0.000 2.444 6 F HA 0.825 5.352 4.527 0.001 0.000 0.342 6 F C -0.538 175.122 175.800 -0.233 0.000 1.121 6 F CA -0.767 57.180 58.000 -0.088 0.000 0.997 6 F CB 1.595 40.680 39.000 0.141 0.000 1.130 6 F HN 0.625 nan 8.300 nan 0.000 0.454 7 D N 1.731 121.598 120.400 -0.888 0.000 2.579 7 D HA 0.287 4.927 4.640 0.001 0.000 0.257 7 D C 0.314 175.955 176.300 -1.099 0.000 1.176 7 D CA -0.017 53.389 54.000 -0.991 0.000 0.914 7 D CB 2.177 42.626 40.800 -0.585 0.000 1.431 7 D HN 0.386 nan 8.370 nan 0.000 0.454 8 S N 0.031 115.087 115.700 -1.073 0.000 2.474 8 S HA 0.275 4.745 4.470 0.001 0.000 0.235 8 S C 1.125 175.327 174.600 -0.663 0.000 0.997 8 S CA 1.047 58.551 58.200 -1.160 0.000 0.949 8 S CB -0.113 62.210 63.200 -1.462 0.000 0.766 8 S HN 0.636 nan 8.310 nan 0.000 0.517 9 G N 0.583 109.058 108.800 -0.542 0.000 2.947 9 G HA2 0.303 4.264 3.960 0.001 0.000 0.115 9 G HA3 0.303 4.264 3.960 0.001 0.000 0.115 9 G C 0.447 175.031 174.900 -0.527 0.000 1.214 9 G CA 0.042 44.892 45.100 -0.416 0.000 1.324 9 G HN 0.798 nan 8.290 nan 0.000 0.645 10 V N -0.223 119.287 119.914 -0.673 0.000 3.590 10 V HA 0.410 4.530 4.120 0.001 0.000 0.265 10 V C 2.354 177.464 176.094 -1.639 0.000 1.239 10 V CA 1.864 63.368 62.300 -1.325 0.000 1.117 10 V CB -0.060 31.154 31.823 -1.014 0.000 0.818 10 V HN 1.046 nan 8.190 nan 0.000 0.451 11 G N 1.560 109.693 108.800 -1.112 0.000 2.450 11 G HA2 -0.151 3.809 3.960 0.001 0.000 0.220 11 G HA3 -0.151 3.809 3.960 0.001 0.000 0.220 11 G C 1.490 176.041 174.900 -0.582 0.000 1.130 11 G CA 0.876 45.353 45.100 -1.038 0.000 0.760 11 G HN 0.752 nan 8.290 nan 0.000 0.557 12 G N 0.187 108.731 108.800 -0.427 0.000 2.498 12 G HA2 -0.110 3.851 3.960 0.001 0.000 0.219 12 G HA3 -0.110 3.851 3.960 0.001 0.000 0.219 12 G C 1.492 176.473 174.900 0.136 0.000 1.119 12 G CA 0.246 45.305 45.100 -0.068 0.000 0.766 12 G HN 0.496 nan 8.290 nan 0.000 0.552 13 F N 1.775 121.613 119.950 -0.186 0.000 2.333 13 F HA -0.153 4.375 4.527 0.001 0.000 0.300 13 F C 3.048 178.932 175.800 0.140 0.000 1.083 13 F CA 0.721 58.641 58.000 -0.133 0.000 1.395 13 F CB 0.087 38.883 39.000 -0.339 0.000 1.056 13 F HN 0.287 nan 8.300 nan 0.000 0.529 14 S N -0.284 115.650 115.700 0.391 0.000 2.402 14 S HA -0.111 4.359 4.470 0.001 0.000 0.229 14 S C 1.808 176.612 174.600 0.341 0.000 1.021 14 S CA 1.090 59.538 58.200 0.413 0.000 0.974 14 S CB -0.885 62.538 63.200 0.371 0.000 0.800 14 S HN 0.160 nan 8.310 nan 0.000 0.484 15 V N 1.626 121.698 119.914 0.263 0.000 2.346 15 V HA -0.012 4.108 4.120 0.001 0.000 0.244 15 V C 2.443 178.689 176.094 0.254 0.000 1.037 15 V CA 1.379 63.829 62.300 0.249 0.000 1.029 15 V CB -0.909 31.023 31.823 0.180 0.000 0.663 15 V HN 0.446 nan 8.190 nan 0.000 0.454 16 L N 0.718 122.110 121.223 0.282 0.000 2.051 16 L HA -0.249 4.092 4.340 0.001 0.000 0.214 16 L C 2.444 179.426 176.870 0.187 0.000 1.076 16 L CA 2.259 57.251 54.840 0.253 0.000 0.758 16 L CB -0.791 41.443 42.059 0.292 0.000 0.890 16 L HN 0.280 nan 8.230 nan 0.000 0.433 17 K N -1.135 119.385 120.400 0.200 0.000 2.044 17 K HA -0.190 4.131 4.320 0.001 0.000 0.210 17 K C 2.045 178.718 176.600 0.120 0.000 1.049 17 K CA 1.881 58.258 56.287 0.150 0.000 0.927 17 K CB -0.155 32.454 32.500 0.183 0.000 0.713 17 K HN 0.439 nan 8.250 nan 0.000 0.443 18 S N 1.291 117.082 115.700 0.150 0.000 2.368 18 S HA -0.108 4.363 4.470 0.001 0.000 0.225 18 S C 1.907 176.568 174.600 0.103 0.000 1.030 18 S CA 1.195 59.458 58.200 0.105 0.000 0.999 18 S CB -0.230 63.050 63.200 0.134 0.000 0.844 18 S HN 0.259 nan 8.310 nan 0.000 0.459 19 L N 0.924 122.235 121.223 0.147 0.000 2.046 19 L HA -0.079 4.262 4.340 0.001 0.000 0.208 19 L C 2.229 179.159 176.870 0.100 0.000 1.077 19 L CA 1.029 55.966 54.840 0.162 0.000 0.747 19 L CB -0.616 41.599 42.059 0.259 0.000 0.896 19 L HN 0.284 nan 8.230 nan 0.000 0.432 20 L N -0.411 120.859 121.223 0.078 0.000 2.072 20 L HA -0.170 4.171 4.340 0.001 0.000 0.205 20 L C 2.675 179.549 176.870 0.006 0.000 1.079 20 L CA 0.738 55.592 54.840 0.023 0.000 0.752 20 L CB -0.451 41.609 42.059 0.002 0.000 0.906 20 L HN 0.162 nan 8.230 nan 0.000 0.436 21 K N 1.199 121.611 120.400 0.019 0.000 2.032 21 K HA -0.159 4.161 4.320 0.001 0.000 0.209 21 K C 1.955 178.553 176.600 -0.003 0.000 1.048 21 K CA 1.897 58.189 56.287 0.009 0.000 0.927 21 K CB -0.477 32.029 32.500 0.010 0.000 0.712 21 K HN 0.225 nan 8.250 nan 0.000 0.441 22 A N 0.344 123.160 122.820 -0.006 0.000 2.119 22 A HA 0.016 4.337 4.320 0.001 0.000 0.217 22 A C 0.306 177.853 177.584 -0.062 0.000 1.153 22 A CA 1.040 53.058 52.037 -0.032 0.000 0.692 22 A CB -0.366 18.613 19.000 -0.035 0.000 0.799 22 A HN 0.476 nan 8.150 nan 0.000 0.458 23 R N -1.903 118.565 120.500 -0.053 0.000 3.525 23 R HA -0.192 4.148 4.340 0.001 0.000 0.276 23 R C 0.478 176.698 176.300 -0.135 0.000 1.116 23 R CA 0.753 56.815 56.100 -0.064 0.000 0.745 23 R CB -2.396 27.881 30.300 -0.038 0.000 1.185 23 R HN 0.568 nan 8.270 nan 0.000 0.454 24 L N -0.978 120.091 121.223 -0.258 0.000 2.179 24 L HA 0.054 4.395 4.340 0.001 0.000 0.208 24 L C 0.820 177.280 176.870 -0.684 0.000 1.096 24 L CA 1.264 55.750 54.840 -0.590 0.000 0.779 24 L CB -0.013 41.434 42.059 -1.020 0.000 0.922 24 L HN 0.061 nan 8.230 nan 0.000 0.443 25 F N -1.127 118.819 119.950 -0.007 0.000 2.532 25 F HA 0.235 4.762 4.527 0.001 0.000 0.321 25 F C 0.821 176.611 175.800 -0.016 0.000 1.089 25 F CA -0.989 57.002 58.000 -0.014 0.000 0.926 25 F CB 1.316 40.305 39.000 -0.018 0.000 1.168 25 F HN -0.255 nan 8.300 nan 0.000 0.459 26 D N 0.439 120.951 120.400 0.186 0.000 2.183 26 D HA -0.066 4.574 4.640 0.001 0.000 0.203 26 D C 0.155 176.510 176.300 0.091 0.000 0.969 26 D CA 1.377 55.442 54.000 0.108 0.000 0.842 26 D CB 0.320 41.174 40.800 0.091 0.000 0.957 26 D HN 0.559 nan 8.370 nan 0.000 0.484 27 E N -0.204 120.056 120.200 0.099 0.000 2.304 27 E HA 0.446 4.797 4.350 0.001 0.000 0.277 27 E C -1.393 175.218 176.600 0.018 0.000 0.898 27 E CA -0.433 55.999 56.400 0.054 0.000 0.764 27 E CB 1.593 31.326 29.700 0.055 0.000 1.216 27 E HN -0.127 nan 8.360 nan 0.000 0.419 28 I N 4.982 125.551 120.570 -0.003 0.000 2.466 28 I HA 0.344 4.515 4.170 0.001 0.000 0.289 28 I C -0.665 175.454 176.117 0.003 0.000 1.026 28 I CA -0.974 60.308 61.300 -0.030 0.000 1.078 28 I CB 1.587 39.576 38.000 -0.019 0.000 1.249 28 I HN 0.451 nan 8.210 nan 0.000 0.429 29 I N 6.606 127.211 120.570 0.058 0.000 2.306 29 I HA 0.194 4.365 4.170 0.001 0.000 0.288 29 I C -0.514 175.794 176.117 0.318 0.000 1.036 29 I CA -0.560 60.842 61.300 0.171 0.000 1.221 29 I CB 0.385 38.457 38.000 0.119 0.000 1.385 29 I HN 0.485 nan 8.210 nan 0.000 0.472 30 Y N 7.775 128.161 120.300 0.143 0.000 2.327 30 Y HA 0.308 4.859 4.550 0.001 0.000 0.336 30 Y C -1.037 175.065 175.900 0.336 0.000 1.035 30 Y CA -0.363 57.862 58.100 0.209 0.000 1.165 30 Y CB 0.894 39.401 38.460 0.079 0.000 1.181 30 Y HN 0.487 nan 8.280 nan 0.000 0.494 31 Y N 5.474 125.642 120.300 -0.220 0.000 2.326 31 Y HA 0.622 5.173 4.550 0.001 0.000 0.329 31 Y C -0.518 175.158 175.900 -0.373 0.000 0.973 31 Y CA -1.335 56.577 58.100 -0.315 0.000 1.162 31 Y CB 1.316 39.315 38.460 -0.768 0.000 1.147 31 Y HN 0.749 nan 8.280 nan 0.000 0.456 32 G N 3.922 112.351 108.800 -0.619 0.000 2.370 32 G HA2 0.204 4.164 3.960 0.001 0.000 0.317 32 G HA3 0.204 4.164 3.960 0.001 0.000 0.317 32 G C -0.929 173.471 174.900 -0.832 0.000 1.162 32 G CA -0.665 44.063 45.100 -0.621 0.000 0.922 32 G HN 0.652 nan 8.290 nan 0.000 0.454 33 D N 2.106 122.054 120.400 -0.753 0.000 2.934 33 D HA 0.020 4.660 4.640 0.001 0.000 0.237 33 D C 2.062 178.160 176.300 -0.338 0.000 1.158 33 D CA 0.187 53.867 54.000 -0.533 0.000 0.971 33 D CB -0.010 40.681 40.800 -0.181 0.000 1.123 33 D HN 0.286 nan 8.370 nan 0.000 0.467 34 S N -0.470 115.048 115.700 -0.304 0.000 2.469 34 S HA -0.167 4.303 4.470 0.001 0.000 0.238 34 S C 2.029 176.558 174.600 -0.117 0.000 0.998 34 S CA 0.601 58.690 58.200 -0.185 0.000 0.957 34 S CB -0.082 63.039 63.200 -0.131 0.000 0.764 34 S HN 0.315 nan 8.310 nan 0.000 0.514 35 A N 1.976 124.721 122.820 -0.124 0.000 2.015 35 A HA 0.108 4.428 4.320 0.001 0.000 0.219 35 A C 2.283 179.830 177.584 -0.061 0.000 1.163 35 A CA 0.814 52.800 52.037 -0.086 0.000 0.646 35 A CB -0.240 18.710 19.000 -0.082 0.000 0.806 35 A HN 0.595 nan 8.150 nan 0.000 0.448 36 R N -1.487 118.965 120.500 -0.080 0.000 2.476 36 R HA 0.230 4.571 4.340 0.001 0.000 0.276 36 R C 0.093 176.460 176.300 0.112 0.000 0.941 36 R CA -0.139 55.948 56.100 -0.021 0.000 1.088 36 R CB 0.332 30.480 30.300 -0.253 0.000 1.216 36 R HN 0.260 nan 8.270 nan 0.000 0.533 37 V N 4.480 124.400 119.914 0.010 0.000 2.788 37 V HA 0.067 4.187 4.120 0.001 0.000 0.307 37 V C -1.857 174.275 176.094 0.063 0.000 1.069 37 V CA -1.094 61.199 62.300 -0.012 0.000 1.173 37 V CB 0.782 32.527 31.823 -0.131 0.000 0.925 37 V HN 0.105 nan 8.190 nan 0.000 0.492 38 P HA 0.265 nan 4.420 nan 0.000 0.282 38 P C -0.484 176.993 177.300 0.295 0.000 1.259 38 P CA -0.245 62.905 63.100 0.083 0.000 0.826 38 P CB 0.912 32.636 31.700 0.039 0.000 1.064 39 Y N 0.147 120.471 120.300 0.041 0.000 2.436 39 Y HA 0.127 4.678 4.550 0.001 0.000 0.288 39 Y C 2.648 178.566 175.900 0.030 0.000 1.112 39 Y CA 1.028 59.182 58.100 0.090 0.000 1.220 39 Y CB -1.423 37.088 38.460 0.085 0.000 1.073 39 Y HN 0.477 nan 8.280 nan 0.000 0.552 40 G N -0.463 108.428 108.800 0.153 0.000 2.470 40 G HA2 -0.226 3.734 3.960 0.001 0.000 0.220 40 G HA3 -0.226 3.734 3.960 0.001 0.000 0.220 40 G C 1.491 176.420 174.900 0.049 0.000 1.121 40 G CA 1.695 46.835 45.100 0.066 0.000 0.766 40 G HN 0.451 nan 8.290 nan 0.000 0.553 41 T N -2.534 112.056 114.554 0.061 0.000 3.086 41 T HA 0.371 4.722 4.350 0.001 0.000 0.250 41 T C 0.891 175.610 174.700 0.033 0.000 1.074 41 T CA -0.080 62.046 62.100 0.044 0.000 0.988 41 T CB 0.431 69.330 68.868 0.051 0.000 0.988 41 T HN 0.199 nan 8.240 nan 0.000 0.530 42 K N 1.714 122.132 120.400 0.030 0.000 2.393 42 K HA 0.452 4.773 4.320 0.001 0.000 0.241 42 K C -0.439 176.129 176.600 -0.053 0.000 1.055 42 K CA -1.047 55.231 56.287 -0.015 0.000 0.951 42 K CB 0.739 33.222 32.500 -0.028 0.000 1.285 42 K HN 0.349 nan 8.250 nan 0.000 0.500 43 D N -0.185 120.155 120.400 -0.099 0.000 2.268 43 D HA 0.168 4.808 4.640 0.001 0.000 0.249 43 D C -2.186 174.036 176.300 -0.129 0.000 1.008 43 D CA -1.817 52.126 54.000 -0.094 0.000 0.939 43 D CB 1.562 42.309 40.800 -0.087 0.000 1.170 43 D HN 0.033 nan 8.370 nan 0.000 0.468 44 P HA -0.132 nan 4.420 nan 0.000 0.216 44 P C 1.379 178.607 177.300 -0.120 0.000 1.150 44 P CA 1.612 64.657 63.100 -0.092 0.000 0.837 44 P CB 0.081 31.746 31.700 -0.058 0.000 0.786 45 T N -1.087 113.394 114.554 -0.121 0.000 2.652 45 T HA -0.144 4.207 4.350 0.001 0.000 0.267 45 T C 1.772 176.341 174.700 -0.220 0.000 1.039 45 T CA 2.133 64.154 62.100 -0.131 0.000 1.153 45 T CB -1.331 67.474 68.868 -0.104 0.000 0.863 45 T HN 0.187 nan 8.240 nan 0.000 0.428 46 T N 2.551 116.918 114.554 -0.312 0.000 2.684 46 T HA -0.061 4.290 4.350 0.001 0.000 0.267 46 T C 1.950 176.133 174.700 -0.861 0.000 1.036 46 T CA 0.942 62.686 62.100 -0.594 0.000 1.148 46 T CB -0.315 68.191 68.868 -0.604 0.000 0.863 46 T HN 0.190 nan 8.240 nan 0.000 0.436 47 I N 1.324 121.540 120.570 -0.590 0.000 2.252 47 I HA -0.079 4.092 4.170 0.001 0.000 0.245 47 I C 2.249 178.247 176.117 -0.197 0.000 1.102 47 I CA 1.317 62.341 61.300 -0.459 0.000 1.385 47 I CB -1.066 36.783 38.000 -0.251 0.000 1.064 47 I HN 0.293 nan 8.210 nan 0.000 0.414 48 K N 0.414 120.732 120.400 -0.137 0.000 2.032 48 K HA -0.272 4.049 4.320 0.001 0.000 0.209 48 K C 2.162 178.754 176.600 -0.015 0.000 1.048 48 K CA 1.684 57.949 56.287 -0.037 0.000 0.927 48 K CB -0.227 32.255 32.500 -0.029 0.000 0.712 48 K HN 0.150 nan 8.250 nan 0.000 0.441 49 Q N 0.383 120.136 119.800 -0.080 0.000 2.084 49 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 49 Q C 1.802 177.881 176.000 0.132 0.000 0.978 49 Q CA 1.629 57.423 55.803 -0.016 0.000 0.844 49 Q CB -0.209 28.489 28.738 -0.065 0.000 0.898 49 Q HN 0.175 nan 8.270 nan 0.000 0.426 50 F N -0.257 119.648 119.950 -0.076 0.000 2.120 50 F HA -0.054 4.474 4.527 0.001 0.000 0.300 50 F C 2.240 178.063 175.800 0.038 0.000 1.095 50 F CA 1.279 59.252 58.000 -0.046 0.000 1.249 50 F CB -1.400 37.437 39.000 -0.272 0.000 0.995 50 F HN 0.299 nan 8.300 nan 0.000 0.480 51 G N 0.092 109.046 108.800 0.257 0.000 2.421 51 G HA2 -0.192 3.768 3.960 0.001 0.000 0.216 51 G HA3 -0.192 3.768 3.960 0.001 0.000 0.216 51 G C 1.888 176.811 174.900 0.038 0.000 1.171 51 G CA 0.712 45.920 45.100 0.180 0.000 0.775 51 G HN 0.336 nan 8.290 nan 0.000 0.543 52 L N 0.148 121.406 121.223 0.059 0.000 2.083 52 L HA -0.064 4.276 4.340 0.001 0.000 0.209 52 L C 2.848 179.713 176.870 -0.008 0.000 1.083 52 L CA 1.250 56.105 54.840 0.025 0.000 0.752 52 L CB -0.464 41.597 42.059 0.003 0.000 0.899 52 L HN 0.302 nan 8.230 nan 0.000 0.433 53 E N 0.248 120.455 120.200 0.011 0.000 2.150 53 E HA -0.187 4.163 4.350 0.001 0.000 0.193 53 E C 2.316 178.872 176.600 -0.074 0.000 0.985 53 E CA 0.988 57.384 56.400 -0.006 0.000 0.814 53 E CB -0.133 29.598 29.700 0.052 0.000 0.752 53 E HN 0.502 nan 8.360 nan 0.000 0.466 54 A N 1.309 124.025 122.820 -0.173 0.000 1.902 54 A HA -0.167 4.154 4.320 0.001 0.000 0.217 54 A C 2.184 179.715 177.584 -0.088 0.000 1.181 54 A CA 1.002 52.819 52.037 -0.367 0.000 0.623 54 A CB -0.620 17.650 19.000 -1.216 0.000 0.818 54 A HN 0.134 nan 8.150 nan 0.000 0.443 55 L N -0.323 120.876 121.223 -0.040 0.000 2.042 55 L HA -0.236 4.105 4.340 0.001 0.000 0.210 55 L C 2.120 179.013 176.870 0.038 0.000 1.076 55 L CA 1.610 56.483 54.840 0.055 0.000 0.749 55 L CB -0.867 41.212 42.059 0.033 0.000 0.893 55 L HN 0.323 nan 8.230 nan 0.000 0.432 56 D N -0.143 120.243 120.400 -0.024 0.000 2.123 56 D HA -0.233 4.407 4.640 0.001 0.000 0.196 56 D C 1.924 178.151 176.300 -0.123 0.000 0.992 56 D CA 1.244 55.207 54.000 -0.062 0.000 0.833 56 D CB -0.331 40.431 40.800 -0.064 0.000 0.954 56 D HN 0.250 nan 8.370 nan 0.000 0.455 57 F N 0.507 120.257 119.950 -0.333 0.000 2.126 57 F HA -0.200 4.327 4.527 0.001 0.000 0.299 57 F C 1.869 177.392 175.800 -0.463 0.000 1.096 57 F CA 1.337 58.995 58.000 -0.570 0.000 1.255 57 F CB -0.359 37.935 39.000 -1.177 0.000 0.997 57 F HN -0.148 nan 8.300 nan 0.000 0.479 58 F N 0.485 120.341 119.950 -0.158 0.000 2.710 58 F HA -0.003 4.525 4.527 0.001 0.000 0.298 58 F C 2.060 177.787 175.800 -0.122 0.000 1.137 58 F CA 0.250 58.184 58.000 -0.109 0.000 1.444 58 F CB -0.374 38.608 39.000 -0.030 0.000 1.111 58 F HN -0.181 nan 8.300 nan 0.000 0.580 59 K N 0.725 121.104 120.400 -0.035 0.000 2.020 59 K HA -0.176 4.145 4.320 0.001 0.000 0.212 59 K C -0.397 176.131 176.600 -0.119 0.000 1.050 59 K CA 1.689 57.938 56.287 -0.063 0.000 0.929 59 K CB -1.999 30.450 32.500 -0.086 0.000 0.714 59 K HN 0.270 nan 8.250 nan 0.000 0.443 60 P HA -0.110 nan 4.420 nan 0.000 0.230 60 P C 0.843 177.942 177.300 -0.334 0.000 1.158 60 P CA 1.188 64.103 63.100 -0.309 0.000 0.769 60 P CB -0.124 31.311 31.700 -0.442 0.000 0.807 61 H N 0.350 119.320 119.070 -0.167 0.000 2.548 61 H HA 0.093 4.649 4.556 0.001 0.000 0.268 61 H C 0.210 175.515 175.328 -0.037 0.000 0.975 61 H CA 0.402 56.392 56.048 -0.096 0.000 1.195 61 H CB -0.030 29.701 29.762 -0.052 0.000 1.397 61 H HN 0.278 nan 8.280 nan 0.000 0.572 62 E N 0.798 121.024 120.200 0.043 0.000 2.210 62 E HA -0.190 4.160 4.350 0.001 0.000 0.201 62 E C -0.032 176.582 176.600 0.024 0.000 1.339 62 E CA 0.293 56.703 56.400 0.016 0.000 0.699 62 E CB -1.819 27.878 29.700 -0.006 0.000 1.126 62 E HN 0.590 nan 8.360 nan 0.000 0.355 63 I N -2.852 117.734 120.570 0.025 0.000 2.713 63 I HA 0.195 4.365 4.170 0.001 0.000 0.300 63 I C 1.182 177.254 176.117 -0.075 0.000 1.009 63 I CA -0.453 60.825 61.300 -0.037 0.000 1.305 63 I CB 0.891 38.835 38.000 -0.094 0.000 1.430 63 I HN -0.043 nan 8.210 nan 0.000 0.546 64 E N 2.866 122.999 120.200 -0.111 0.000 2.364 64 E HA 0.298 4.649 4.350 0.001 0.000 0.196 64 E C -0.249 176.254 176.600 -0.162 0.000 0.990 64 E CA 0.239 56.572 56.400 -0.111 0.000 0.886 64 E CB 0.834 30.479 29.700 -0.091 0.000 0.866 64 E HN 0.599 nan 8.360 nan 0.000 0.493 65 L N 0.542 121.628 121.223 -0.228 0.000 2.505 65 L HA 0.403 4.744 4.340 0.001 0.000 0.259 65 L C -2.155 174.535 176.870 -0.300 0.000 0.952 65 L CA -1.066 53.619 54.840 -0.259 0.000 0.840 65 L CB 1.953 43.804 42.059 -0.347 0.000 1.358 65 L HN -0.084 nan 8.230 nan 0.000 0.409 66 L N 5.072 126.144 121.223 -0.252 0.000 2.319 66 L HA 0.609 4.950 4.340 0.001 0.000 0.281 66 L C -1.060 175.702 176.870 -0.180 0.000 1.005 66 L CA -0.032 54.620 54.840 -0.313 0.000 0.828 66 L CB 1.332 43.186 42.059 -0.341 0.000 1.227 66 L HN 0.507 nan 8.230 nan 0.000 0.415 67 I N 5.741 126.203 120.570 -0.180 0.000 2.342 67 I HA 0.239 4.410 4.170 0.001 0.000 0.291 67 I C -0.368 175.741 176.117 -0.014 0.000 1.010 67 I CA -0.658 60.605 61.300 -0.061 0.000 1.308 67 I CB 1.502 39.478 38.000 -0.040 0.000 1.400 67 I HN 0.280 nan 8.210 nan 0.000 0.488 68 V N 7.397 127.333 119.914 0.037 0.000 2.284 68 V HA 0.163 4.284 4.120 0.001 0.000 0.260 68 V C 1.152 177.240 176.094 -0.010 0.000 1.084 68 V CA -0.090 62.253 62.300 0.072 0.000 0.894 68 V CB 0.687 32.593 31.823 0.137 0.000 1.119 68 V HN 0.987 nan 8.190 nan 0.000 0.484 69 A N 3.089 125.871 122.820 -0.064 0.000 2.015 69 A HA -0.116 4.205 4.320 0.001 0.000 0.219 69 A C 1.397 178.919 177.584 -0.102 0.000 1.163 69 A CA 0.784 52.788 52.037 -0.055 0.000 0.646 69 A CB -0.220 18.757 19.000 -0.039 0.000 0.806 69 A HN 0.715 nan 8.150 nan 0.000 0.448 70 C N 1.047 120.226 119.300 -0.201 0.000 2.627 70 C HA 0.275 4.735 4.460 0.001 0.000 0.404 70 C C 1.434 176.371 174.990 -0.088 0.000 1.340 70 C CA -0.403 58.492 59.018 -0.204 0.000 1.758 70 C CB -1.385 26.139 27.740 -0.361 0.000 2.501 70 C HN 0.635 nan 8.230 nan 0.000 0.588 71 N N 2.345 121.009 118.700 -0.060 0.000 2.309 71 N HA -0.078 4.663 4.740 0.001 0.000 0.182 71 N C 1.727 177.246 175.510 0.015 0.000 1.018 71 N CA 1.686 54.736 53.050 -0.000 0.000 0.876 71 N CB -0.036 38.467 38.487 0.027 0.000 0.972 71 N HN 0.773 nan 8.380 nan 0.000 0.434 72 T N 0.119 114.678 114.554 0.007 0.000 2.701 72 T HA -0.046 4.305 4.350 0.001 0.000 0.263 72 T C 2.035 176.794 174.700 0.099 0.000 1.040 72 T CA 1.290 63.426 62.100 0.059 0.000 1.147 72 T CB -0.471 68.453 68.868 0.094 0.000 0.865 72 T HN 0.321 nan 8.240 nan 0.000 0.426 73 A N 1.240 124.150 122.820 0.150 0.000 1.933 73 A HA -0.093 4.228 4.320 0.001 0.000 0.218 73 A C 2.600 180.255 177.584 0.117 0.000 1.175 73 A CA 1.909 54.067 52.037 0.202 0.000 0.628 73 A CB -0.862 18.313 19.000 0.291 0.000 0.814 73 A HN 0.421 nan 8.150 nan 0.000 0.444 74 S N -0.364 115.369 115.700 0.055 0.000 2.368 74 S HA -0.035 4.436 4.470 0.001 0.000 0.225 74 S C 2.301 176.890 174.600 -0.018 0.000 1.030 74 S CA 1.190 59.398 58.200 0.012 0.000 0.999 74 S CB -0.397 62.787 63.200 -0.027 0.000 0.844 74 S HN 0.797 nan 8.310 nan 0.000 0.459 75 A N 0.523 123.333 122.820 -0.017 0.000 1.898 75 A HA 0.054 4.375 4.320 0.001 0.000 0.216 75 A C 1.924 179.500 177.584 -0.015 0.000 1.181 75 A CA 1.233 53.249 52.037 -0.034 0.000 0.620 75 A CB -0.332 18.663 19.000 -0.008 0.000 0.819 75 A HN 0.402 nan 8.150 nan 0.000 0.442 76 L N -2.177 119.053 121.223 0.012 0.000 2.425 76 L HA 0.336 4.677 4.340 0.001 0.000 0.215 76 L C 2.367 179.246 176.870 0.016 0.000 1.065 76 L CA 1.497 56.340 54.840 0.005 0.000 0.842 76 L CB -0.134 41.924 42.059 -0.003 0.000 1.033 76 L HN 0.332 nan 8.230 nan 0.000 0.474 77 A N -1.885 120.966 122.820 0.052 0.000 2.358 77 A HA 0.175 4.496 4.320 0.001 0.000 0.223 77 A C 1.835 179.466 177.584 0.078 0.000 1.218 77 A CA 0.002 52.085 52.037 0.076 0.000 0.942 77 A CB -0.203 18.880 19.000 0.139 0.000 1.005 77 A HN 0.188 nan 8.150 nan 0.000 0.514 78 L N 0.810 122.068 121.223 0.059 0.000 2.012 78 L HA -0.157 4.184 4.340 0.001 0.000 0.210 78 L C 2.173 179.057 176.870 0.024 0.000 1.073 78 L CA 2.793 57.660 54.840 0.046 0.000 0.748 78 L CB -0.474 41.594 42.059 0.016 0.000 0.891 78 L HN 0.603 nan 8.230 nan 0.000 0.431 79 E N -0.739 119.463 120.200 0.005 0.000 2.058 79 E HA -0.332 4.019 4.350 0.001 0.000 0.194 79 E C 2.102 178.692 176.600 -0.017 0.000 0.997 79 E CA 1.602 57.993 56.400 -0.014 0.000 0.801 79 E CB -0.153 29.534 29.700 -0.022 0.000 0.746 79 E HN 0.582 nan 8.360 nan 0.000 0.450 80 E N 0.097 120.308 120.200 0.018 0.000 2.077 80 E HA -0.181 4.169 4.350 0.001 0.000 0.193 80 E C 2.061 178.722 176.600 0.102 0.000 0.989 80 E CA 1.604 58.040 56.400 0.060 0.000 0.800 80 E CB -0.099 29.669 29.700 0.113 0.000 0.746 80 E HN 0.342 nan 8.360 nan 0.000 0.452 81 M N -0.191 119.466 119.600 0.094 0.000 2.086 81 M HA -0.212 4.269 4.480 0.001 0.000 0.261 81 M C 2.435 178.770 176.300 0.058 0.000 1.067 81 M CA 1.760 57.122 55.300 0.103 0.000 1.116 81 M CB -0.282 32.372 32.600 0.089 0.000 1.348 81 M HN 0.121 nan 8.290 nan 0.000 0.407 82 Q N 0.156 119.965 119.800 0.015 0.000 2.096 82 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 82 Q C 2.060 178.016 176.000 -0.072 0.000 0.982 82 Q CA 1.667 57.461 55.803 -0.015 0.000 0.850 82 Q CB -0.307 28.422 28.738 -0.016 0.000 0.901 82 Q HN 0.425 nan 8.270 nan 0.000 0.422 83 K N 0.196 120.499 120.400 -0.161 0.000 2.074 83 K HA -0.200 4.120 4.320 0.001 0.000 0.209 83 K C 0.867 177.194 176.600 -0.454 0.000 1.048 83 K CA 1.528 57.586 56.287 -0.381 0.000 0.926 83 K CB -0.033 32.104 32.500 -0.605 0.000 0.713 83 K HN 0.286 nan 8.250 nan 0.000 0.444 84 Y N -0.182 120.118 120.300 -0.001 0.000 2.524 84 Y HA 0.202 4.753 4.550 0.001 0.000 0.266 84 Y C 0.280 176.177 175.900 -0.005 0.000 1.180 84 Y CA -0.698 57.400 58.100 -0.003 0.000 1.244 84 Y CB 1.013 39.470 38.460 -0.005 0.000 1.125 84 Y HN -0.089 nan 8.280 nan 0.000 0.524 85 S N 0.287 116.035 115.700 0.079 0.000 2.472 85 S HA 0.285 4.756 4.470 0.001 0.000 0.303 85 S C 0.821 175.435 174.600 0.025 0.000 1.099 85 S CA -0.731 57.499 58.200 0.049 0.000 1.077 85 S CB 0.958 64.176 63.200 0.030 0.000 1.031 85 S HN 0.165 nan 8.310 nan 0.000 0.487 86 K N 2.789 123.201 120.400 0.021 0.000 2.426 86 K HA 0.189 4.509 4.320 0.001 0.000 0.193 86 K C 0.702 177.305 176.600 0.004 0.000 1.028 86 K CA 0.358 56.651 56.287 0.011 0.000 1.047 86 K CB -0.226 32.280 32.500 0.010 0.000 0.821 86 K HN 0.778 nan 8.250 nan 0.000 0.513 87 I N -1.509 119.058 120.570 -0.005 0.000 2.797 87 I HA 0.451 4.622 4.170 0.001 0.000 0.307 87 I C -2.781 173.329 176.117 -0.011 0.000 1.033 87 I CA -3.059 58.230 61.300 -0.018 0.000 1.071 87 I CB 1.500 39.471 38.000 -0.049 0.000 1.255 87 I HN -0.303 nan 8.210 nan 0.000 0.445 88 P HA 0.357 nan 4.420 nan 0.000 0.271 88 P C -0.963 176.339 177.300 0.004 0.000 1.216 88 P CA 0.197 63.320 63.100 0.037 0.000 0.776 88 P CB 0.536 32.292 31.700 0.093 0.000 0.881 89 I N 2.199 122.788 120.570 0.031 0.000 2.406 89 I HA 0.317 4.488 4.170 0.001 0.000 0.290 89 I C -0.532 175.619 176.117 0.057 0.000 0.999 89 I CA -1.036 60.274 61.300 0.017 0.000 1.124 89 I CB 2.051 40.060 38.000 0.015 0.000 1.289 89 I HN -0.053 nan 8.210 nan 0.000 0.441 90 V N 5.305 125.257 119.914 0.063 0.000 2.357 90 V HA 0.563 4.684 4.120 0.001 0.000 0.284 90 V C 0.695 176.815 176.094 0.044 0.000 1.018 90 V CA -0.430 61.927 62.300 0.095 0.000 0.841 90 V CB 1.336 33.292 31.823 0.223 0.000 0.991 90 V HN 0.910 nan 8.190 nan 0.000 0.437 91 G N 2.344 111.145 108.800 0.001 0.000 2.535 91 G HA2 0.464 4.425 3.960 0.001 0.000 0.303 91 G HA3 0.464 4.425 3.960 0.001 0.000 0.303 91 G C 0.767 175.647 174.900 -0.033 0.000 1.237 91 G CA 0.079 45.171 45.100 -0.013 0.000 0.986 91 G HN 0.934 nan 8.290 nan 0.000 0.494 92 V N -1.645 118.254 119.914 -0.026 0.000 3.647 92 V HA 0.302 4.422 4.120 0.001 0.000 0.279 92 V C 1.783 177.856 176.094 -0.035 0.000 1.314 92 V CA 0.232 62.531 62.300 -0.002 0.000 1.125 92 V CB -0.869 30.976 31.823 0.036 0.000 0.907 92 V HN 0.609 nan 8.190 nan 0.000 0.434 93 I N -0.370 120.113 120.570 -0.145 0.000 2.260 93 I HA 0.023 4.194 4.170 0.001 0.000 0.237 93 I C 2.779 178.748 176.117 -0.247 0.000 1.075 93 I CA 0.916 62.020 61.300 -0.327 0.000 1.376 93 I CB -0.288 37.376 38.000 -0.559 0.000 1.107 93 I HN 0.180 nan 8.210 nan 0.000 0.420 94 E N 1.024 121.082 120.200 -0.236 0.000 2.086 94 E HA -0.223 4.128 4.350 0.001 0.000 0.200 94 E C -0.223 176.251 176.600 -0.211 0.000 1.012 94 E CA 1.779 58.045 56.400 -0.224 0.000 0.812 94 E CB -1.785 27.758 29.700 -0.261 0.000 0.743 94 E HN 0.390 nan 8.360 nan 0.000 0.453 95 P HA -0.070 nan 4.420 nan 0.000 0.216 95 P C 1.494 178.797 177.300 0.006 0.000 1.150 95 P CA 1.415 64.439 63.100 -0.126 0.000 0.843 95 P CB 0.021 31.693 31.700 -0.047 0.000 0.787 96 S N -1.002 114.714 115.700 0.027 0.000 2.383 96 S HA -0.093 4.378 4.470 0.001 0.000 0.227 96 S C 1.801 176.440 174.600 0.065 0.000 1.026 96 S CA 0.868 59.123 58.200 0.092 0.000 0.981 96 S CB -0.841 62.481 63.200 0.202 0.000 0.818 96 S HN 0.035 nan 8.310 nan 0.000 0.472 97 I N 1.796 122.382 120.570 0.028 0.000 2.226 97 I HA -0.140 4.031 4.170 0.001 0.000 0.245 97 I C 2.123 178.258 176.117 0.030 0.000 1.100 97 I CA 1.285 62.593 61.300 0.014 0.000 1.374 97 I CB -1.537 36.459 38.000 -0.007 0.000 1.057 97 I HN 0.286 nan 8.210 nan 0.000 0.413 98 L N 0.731 121.973 121.223 0.031 0.000 2.083 98 L HA -0.161 4.180 4.340 0.001 0.000 0.209 98 L C 2.835 179.750 176.870 0.075 0.000 1.083 98 L CA 1.288 56.167 54.840 0.065 0.000 0.752 98 L CB -0.714 41.395 42.059 0.085 0.000 0.899 98 L HN 0.188 nan 8.230 nan 0.000 0.433 99 A N 0.346 123.208 122.820 0.069 0.000 1.902 99 A HA -0.186 4.134 4.320 0.001 0.000 0.217 99 A C 2.215 179.828 177.584 0.048 0.000 1.181 99 A CA 1.578 53.655 52.037 0.067 0.000 0.623 99 A CB -0.645 18.400 19.000 0.075 0.000 0.818 99 A HN 0.339 nan 8.150 nan 0.000 0.443 100 I N -0.532 120.050 120.570 0.019 0.000 2.179 100 I HA -0.280 3.890 4.170 0.001 0.000 0.242 100 I C 2.457 178.609 176.117 0.058 0.000 1.088 100 I CA 1.653 62.932 61.300 -0.035 0.000 1.357 100 I CB -0.239 37.648 38.000 -0.188 0.000 1.051 100 I HN 0.260 nan 8.210 nan 0.000 0.409 101 K N 0.174 120.645 120.400 0.118 0.000 2.074 101 K HA -0.248 4.073 4.320 0.001 0.000 0.209 101 K C 2.308 178.991 176.600 0.138 0.000 1.048 101 K CA 1.572 57.980 56.287 0.200 0.000 0.926 101 K CB -0.188 32.407 32.500 0.159 0.000 0.713 101 K HN 0.175 nan 8.250 nan 0.000 0.444 102 R N 0.762 121.319 120.500 0.095 0.000 2.062 102 R HA -0.091 4.250 4.340 0.001 0.000 0.229 102 R C 2.065 178.405 176.300 0.066 0.000 1.128 102 R CA 1.543 57.687 56.100 0.072 0.000 0.960 102 R CB 0.163 30.500 30.300 0.062 0.000 0.855 102 R HN 0.220 nan 8.270 nan 0.000 0.432 103 Q N -1.020 118.818 119.800 0.063 0.000 2.376 103 Q HA 0.104 4.445 4.340 0.001 0.000 0.206 103 Q C -0.429 175.605 176.000 0.057 0.000 0.921 103 Q CA 0.352 56.184 55.803 0.049 0.000 0.911 103 Q CB 1.346 30.105 28.738 0.036 0.000 1.032 103 Q HN 0.075 nan 8.270 nan 0.000 0.510 104 V N 1.661 121.629 119.914 0.091 0.000 2.266 104 V HA 0.118 4.238 4.120 0.001 0.000 0.266 104 V C 0.407 176.626 176.094 0.209 0.000 1.036 104 V CA -0.200 62.178 62.300 0.130 0.000 0.828 104 V CB 0.932 32.815 31.823 0.100 0.000 1.081 104 V HN 0.210 nan 8.190 nan 0.000 0.449 105 E N 0.880 121.150 120.200 0.117 0.000 2.274 105 E HA -0.099 4.251 4.350 0.001 0.000 0.194 105 E C 0.561 177.185 176.600 0.040 0.000 0.996 105 E CA 0.461 56.906 56.400 0.074 0.000 0.840 105 E CB 0.318 30.041 29.700 0.039 0.000 0.772 105 E HN 0.670 nan 8.360 nan 0.000 0.491 106 D N 1.287 121.727 120.400 0.067 0.000 2.352 106 D HA -0.014 4.626 4.640 0.001 0.000 0.245 106 D C 0.739 177.068 176.300 0.049 0.000 1.224 106 D CA -0.006 54.015 54.000 0.035 0.000 0.879 106 D CB 0.674 41.497 40.800 0.038 0.000 1.057 106 D HN -0.238 nan 8.370 nan 0.000 0.491 107 K N 2.940 123.279 120.400 -0.101 0.000 2.362 107 K HA -0.045 4.275 4.320 0.001 0.000 0.200 107 K C 0.760 177.351 176.600 -0.015 0.000 1.046 107 K CA 0.400 56.545 56.287 -0.237 0.000 0.952 107 K CB 0.099 32.394 32.500 -0.342 0.000 0.753 107 K HN 0.470 nan 8.250 nan 0.000 0.466 108 N N 0.951 119.658 118.700 0.011 0.000 2.412 108 N HA -0.002 4.739 4.740 0.001 0.000 0.184 108 N C 0.285 175.823 175.510 0.047 0.000 1.101 108 N CA 0.092 53.157 53.050 0.024 0.000 0.881 108 N CB 0.195 38.683 38.487 0.002 0.000 0.969 108 N HN 0.052 nan 8.380 nan 0.000 0.459 109 A N 2.929 125.799 122.820 0.084 0.000 2.520 109 A HA 0.194 4.514 4.320 0.001 0.000 0.245 109 A C -2.094 175.507 177.584 0.029 0.000 1.072 109 A CA -0.821 51.248 52.037 0.053 0.000 0.761 109 A CB -0.123 18.921 19.000 0.073 0.000 1.004 109 A HN -0.021 nan 8.150 nan 0.000 0.499 110 P HA 0.253 nan 4.420 nan 0.000 0.275 110 P C -0.783 176.466 177.300 -0.085 0.000 1.276 110 P CA 0.540 63.607 63.100 -0.054 0.000 0.782 110 P CB 0.149 31.798 31.700 -0.086 0.000 0.851 111 I N 4.452 124.979 120.570 -0.073 0.000 2.377 111 I HA 0.318 4.488 4.170 0.001 0.000 0.293 111 I C 0.176 176.229 176.117 -0.105 0.000 0.987 111 I CA -1.003 60.234 61.300 -0.105 0.000 1.185 111 I CB 1.683 39.612 38.000 -0.119 0.000 1.341 111 I HN 0.149 nan 8.210 nan 0.000 0.455 112 L N 8.134 129.278 121.223 -0.133 0.000 2.325 112 L HA 0.527 4.867 4.340 0.001 0.000 0.281 112 L C -0.710 176.102 176.870 -0.096 0.000 1.004 112 L CA -0.423 54.352 54.840 -0.109 0.000 0.823 112 L CB 1.623 43.594 42.059 -0.147 0.000 1.236 112 L HN 0.288 nan 8.230 nan 0.000 0.415 113 V N 6.597 126.470 119.914 -0.068 0.000 2.406 113 V HA 0.367 4.487 4.120 0.001 0.000 0.272 113 V C 0.208 176.277 176.094 -0.041 0.000 1.043 113 V CA -0.422 61.798 62.300 -0.133 0.000 0.915 113 V CB 0.982 32.715 31.823 -0.150 0.000 0.988 113 V HN 0.593 nan 8.190 nan 0.000 0.466 114 L N 4.899 126.116 121.223 -0.010 0.000 2.317 114 L HA 0.970 5.310 4.340 0.001 0.000 0.281 114 L C 0.633 177.617 176.870 0.191 0.000 1.024 114 L CA -0.093 54.837 54.840 0.150 0.000 0.810 114 L CB 1.671 43.911 42.059 0.303 0.000 1.240 114 L HN 0.808 nan 8.230 nan 0.000 0.427 115 G N 0.257 109.183 108.800 0.209 0.000 2.554 115 G HA2 0.448 4.409 3.960 0.001 0.000 0.306 115 G HA3 0.448 4.409 3.960 0.001 0.000 0.306 115 G C -0.787 174.161 174.900 0.080 0.000 1.320 115 G CA -0.244 44.910 45.100 0.090 0.000 0.800 115 G HN 0.551 nan 8.290 nan 0.000 0.481 116 T N -1.452 113.094 114.554 -0.015 0.000 2.766 116 T HA 0.243 4.594 4.350 0.001 0.000 0.295 116 T C 1.476 176.169 174.700 -0.012 0.000 1.024 116 T CA 0.556 62.652 62.100 -0.006 0.000 1.018 116 T CB 1.514 70.368 68.868 -0.025 0.000 1.002 116 T HN 0.737 nan 8.240 nan 0.000 0.532 117 K N 0.646 121.039 120.400 -0.012 0.000 2.044 117 K HA -0.189 4.131 4.320 0.001 0.000 0.210 117 K C 2.478 179.070 176.600 -0.014 0.000 1.049 117 K CA 1.568 57.847 56.287 -0.013 0.000 0.927 117 K CB -0.954 31.547 32.500 0.002 0.000 0.713 117 K HN 0.748 nan 8.250 nan 0.000 0.443 118 A N 0.534 123.353 122.820 -0.003 0.000 1.883 118 A HA -0.174 4.146 4.320 0.001 0.000 0.217 118 A C 2.235 179.816 177.584 -0.004 0.000 1.186 118 A CA 2.368 54.403 52.037 -0.004 0.000 0.624 118 A CB -1.190 17.817 19.000 0.011 0.000 0.822 118 A HN 0.494 nan 8.150 nan 0.000 0.444 119 T N 0.522 115.082 114.554 0.009 0.000 2.652 119 T HA -0.142 4.208 4.350 0.001 0.000 0.267 119 T C 1.808 176.521 174.700 0.021 0.000 1.039 119 T CA 1.605 63.727 62.100 0.037 0.000 1.153 119 T CB -0.325 68.583 68.868 0.067 0.000 0.863 119 T HN 0.301 nan 8.240 nan 0.000 0.428 120 I N 1.625 122.181 120.570 -0.023 0.000 2.226 120 I HA -0.123 4.048 4.170 0.001 0.000 0.245 120 I C 2.537 178.539 176.117 -0.192 0.000 1.100 120 I CA 1.406 62.638 61.300 -0.113 0.000 1.374 120 I CB -1.374 36.561 38.000 -0.109 0.000 1.057 120 I HN 0.395 nan 8.210 nan 0.000 0.413 121 Q N 0.405 120.136 119.800 -0.115 0.000 2.226 121 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 121 Q C 2.241 178.194 176.000 -0.078 0.000 0.975 121 Q CA 1.766 57.509 55.803 -0.100 0.000 0.866 121 Q CB -0.209 28.497 28.738 -0.053 0.000 0.915 121 Q HN 0.625 nan 8.270 nan 0.000 0.440 122 S N 0.660 116.326 115.700 -0.057 0.000 2.447 122 S HA -0.125 4.345 4.470 0.001 0.000 0.233 122 S C 0.894 175.469 174.600 -0.040 0.000 1.006 122 S CA 0.532 58.708 58.200 -0.039 0.000 0.957 122 S CB -0.092 63.092 63.200 -0.026 0.000 0.773 122 S HN 0.331 nan 8.310 nan 0.000 0.507 123 N N 0.952 119.615 118.700 -0.061 0.000 2.650 123 N HA -0.262 4.479 4.740 0.001 0.000 0.249 123 N C 1.018 176.533 175.510 0.009 0.000 1.155 123 N CA 0.896 53.926 53.050 -0.033 0.000 0.747 123 N CB -1.624 36.852 38.487 -0.018 0.000 1.132 123 N HN 0.696 nan 8.380 nan 0.000 0.564 124 A N -0.102 122.711 122.820 -0.011 0.000 1.884 124 A HA -0.234 4.086 4.320 0.001 0.000 0.219 124 A C 1.867 179.400 177.584 -0.085 0.000 1.197 124 A CA 1.908 53.899 52.037 -0.077 0.000 0.637 124 A CB -0.803 18.104 19.000 -0.155 0.000 0.827 124 A HN 0.474 nan 8.150 nan 0.000 0.450 125 Y N 0.325 120.612 120.300 -0.020 0.000 2.145 125 Y HA -0.211 4.340 4.550 0.001 0.000 0.286 125 Y C 2.365 178.268 175.900 0.006 0.000 1.145 125 Y CA 1.851 59.944 58.100 -0.011 0.000 1.148 125 Y CB -0.503 37.951 38.460 -0.009 0.000 0.981 125 Y HN 0.407 nan 8.280 nan 0.000 0.507 126 D N -0.521 119.995 120.400 0.194 0.000 2.117 126 D HA -0.179 4.461 4.640 0.001 0.000 0.197 126 D C 1.744 178.104 176.300 0.099 0.000 0.987 126 D CA 1.418 55.507 54.000 0.149 0.000 0.829 126 D CB -0.372 40.532 40.800 0.173 0.000 0.961 126 D HN 0.235 nan 8.370 nan 0.000 0.460 127 N N 0.460 119.199 118.700 0.065 0.000 2.069 127 N HA -0.112 4.629 4.740 0.001 0.000 0.191 127 N C 1.708 177.239 175.510 0.035 0.000 1.031 127 N CA 1.418 54.492 53.050 0.039 0.000 0.852 127 N CB -0.498 37.996 38.487 0.012 0.000 1.018 127 N HN 0.191 nan 8.380 nan 0.000 0.423 128 A N 0.938 123.770 122.820 0.019 0.000 1.898 128 A HA 0.006 4.327 4.320 0.001 0.000 0.216 128 A C 2.401 180.024 177.584 0.065 0.000 1.181 128 A CA 0.790 52.835 52.037 0.012 0.000 0.620 128 A CB -0.658 18.313 19.000 -0.048 0.000 0.819 128 A HN 0.198 nan 8.150 nan 0.000 0.442 129 L N -0.775 120.503 121.223 0.091 0.000 2.056 129 L HA -0.186 4.154 4.340 0.001 0.000 0.207 129 L C 2.560 179.559 176.870 0.214 0.000 1.078 129 L CA 1.664 56.593 54.840 0.148 0.000 0.749 129 L CB -0.396 41.713 42.059 0.083 0.000 0.901 129 L HN 0.315 nan 8.230 nan 0.000 0.433 130 K N -0.355 120.128 120.400 0.138 0.000 2.057 130 K HA -0.251 4.070 4.320 0.001 0.000 0.207 130 K C 2.168 178.817 176.600 0.082 0.000 1.049 130 K CA 1.344 57.696 56.287 0.108 0.000 0.931 130 K CB -0.171 32.374 32.500 0.076 0.000 0.714 130 K HN 0.273 nan 8.250 nan 0.000 0.440 131 Q N 0.550 120.392 119.800 0.071 0.000 2.181 131 Q HA -0.191 4.149 4.340 0.001 0.000 0.205 131 Q C 1.256 177.289 176.000 0.055 0.000 0.980 131 Q CA 1.270 57.102 55.803 0.049 0.000 0.862 131 Q CB 0.260 29.019 28.738 0.036 0.000 0.905 131 Q HN 0.241 nan 8.270 nan 0.000 0.429 132 Q N -1.269 118.594 119.800 0.104 0.000 2.280 132 Q HA 0.111 4.452 4.340 0.001 0.000 0.202 132 Q C 0.779 176.787 176.000 0.013 0.000 0.903 132 Q CA 0.749 56.619 55.803 0.111 0.000 0.948 132 Q CB 0.976 29.853 28.738 0.232 0.000 1.058 132 Q HN 0.595 nan 8.270 nan 0.000 0.493 133 G N 0.304 109.099 108.800 -0.008 0.000 2.176 133 G HA2 -0.294 3.666 3.960 0.001 0.000 0.253 133 G HA3 -0.294 3.666 3.960 0.001 0.000 0.253 133 G C -0.283 174.494 174.900 -0.205 0.000 0.979 133 G CA -0.271 44.757 45.100 -0.120 0.000 0.641 133 G HN 0.340 nan 8.290 nan 0.000 0.530 134 Y N -0.091 120.215 120.300 0.011 0.000 2.442 134 Y HA 0.501 5.052 4.550 0.001 0.000 0.330 134 Y C 1.776 177.681 175.900 0.007 0.000 1.129 134 Y CA 0.066 58.172 58.100 0.010 0.000 1.365 134 Y CB 0.820 39.289 38.460 0.015 0.000 1.233 134 Y HN 0.052 nan 8.280 nan 0.000 0.529 135 L N 2.070 123.357 121.223 0.107 0.000 2.590 135 L HA 0.168 4.508 4.340 0.001 0.000 0.227 135 L C 0.551 177.453 176.870 0.054 0.000 1.099 135 L CA 0.243 55.116 54.840 0.055 0.000 0.872 135 L CB 0.190 42.256 42.059 0.013 0.000 1.088 135 L HN 0.543 nan 8.230 nan 0.000 0.479 136 N N 1.076 119.820 118.700 0.074 0.000 2.790 136 N HA 0.353 5.093 4.740 0.001 0.000 0.256 136 N C -1.227 174.298 175.510 0.024 0.000 1.409 136 N CA -0.155 52.915 53.050 0.034 0.000 0.799 136 N CB 0.464 38.965 38.487 0.023 0.000 1.170 136 N HN 0.014 nan 8.380 nan 0.000 0.507 137 I N 0.665 121.246 120.570 0.019 0.000 2.406 137 I HA 0.390 4.561 4.170 0.001 0.000 0.290 137 I C 0.049 176.143 176.117 -0.039 0.000 0.999 137 I CA -0.465 60.839 61.300 0.007 0.000 1.124 137 I CB 1.789 39.821 38.000 0.054 0.000 1.289 137 I HN 0.098 nan 8.210 nan 0.000 0.441 138 S N 4.436 120.095 115.700 -0.068 0.000 2.600 138 S HA 0.616 5.087 4.470 0.001 0.000 0.300 138 S C -0.915 173.634 174.600 -0.084 0.000 1.087 138 S CA -0.713 57.401 58.200 -0.144 0.000 0.965 138 S CB 1.513 64.641 63.200 -0.120 0.000 1.089 138 S HN 0.712 nan 8.310 nan 0.000 0.496 139 H N -0.059 119.005 119.070 -0.011 0.000 2.895 139 H HA 0.815 5.371 4.556 0.001 0.000 0.373 139 H C -1.894 173.428 175.328 -0.011 0.000 1.174 139 H CA -1.059 54.980 56.048 -0.015 0.000 1.144 139 H CB 1.442 31.203 29.762 -0.003 0.000 1.793 139 H HN 0.445 nan 8.280 nan 0.000 0.551 140 L N 1.990 123.312 121.223 0.164 0.000 2.580 140 L HA 0.522 4.863 4.340 0.001 0.000 0.266 140 L C -0.966 175.886 176.870 -0.031 0.000 0.955 140 L CA -0.300 54.582 54.840 0.070 0.000 0.886 140 L CB 1.672 43.760 42.059 0.049 0.000 1.263 140 L HN 0.923 nan 8.230 nan 0.000 0.406 141 A N 2.787 125.568 122.820 -0.065 0.000 2.457 141 A HA 0.481 4.802 4.320 0.001 0.000 0.298 141 A C 0.621 177.925 177.584 -0.466 0.000 1.288 141 A CA 0.336 52.284 52.037 -0.149 0.000 0.956 141 A CB -0.673 18.284 19.000 -0.071 0.000 1.135 141 A HN 0.798 nan 8.150 nan 0.000 0.535 142 T N 0.689 114.831 114.554 -0.687 0.000 3.783 142 T HA 0.235 4.585 4.350 0.001 0.000 0.262 142 T C 1.103 175.216 174.700 -0.978 0.000 1.381 142 T CA 0.055 61.160 62.100 -1.658 0.000 1.155 142 T CB -0.030 67.665 68.868 -1.955 0.000 1.256 142 T HN 0.414 nan 8.240 nan 0.000 0.807 143 S N 1.508 116.910 115.700 -0.497 0.000 2.370 143 S HA -0.042 4.428 4.470 0.001 0.000 0.226 143 S C 1.785 176.406 174.600 0.035 0.000 1.033 143 S CA 0.966 59.117 58.200 -0.082 0.000 1.011 143 S CB -0.357 62.854 63.200 0.018 0.000 0.852 143 S HN 0.623 nan 8.310 nan 0.000 0.457 144 L N 0.381 121.685 121.223 0.136 0.000 2.465 144 L HA 0.048 4.388 4.340 0.001 0.000 0.224 144 L C 1.882 178.928 176.870 0.292 0.000 1.145 144 L CA 0.595 55.560 54.840 0.208 0.000 0.834 144 L CB -0.580 41.599 42.059 0.201 0.000 0.944 144 L HN 0.313 nan 8.230 nan 0.000 0.451 145 F N -0.555 119.442 119.950 0.078 0.000 2.126 145 F HA -0.284 4.243 4.527 0.001 0.000 0.299 145 F C 2.461 178.345 175.800 0.139 0.000 1.096 145 F CA 0.765 58.772 58.000 0.011 0.000 1.255 145 F CB -0.283 38.530 39.000 -0.311 0.000 0.997 145 F HN -0.096 nan 8.300 nan 0.000 0.479 146 V N 1.106 121.240 119.914 0.367 0.000 2.233 146 V HA -0.255 3.866 4.120 0.001 0.000 0.247 146 V C -0.425 175.751 176.094 0.137 0.000 1.050 146 V CA 2.204 64.590 62.300 0.144 0.000 1.010 146 V CB -2.086 29.686 31.823 -0.085 0.000 0.637 146 V HN 0.181 nan 8.190 nan 0.000 0.444 147 P HA -0.109 nan 4.420 nan 0.000 0.218 147 P C 1.885 179.265 177.300 0.133 0.000 1.149 147 P CA 1.194 64.364 63.100 0.117 0.000 0.817 147 P CB -0.027 31.725 31.700 0.087 0.000 0.785 148 L N -0.539 120.771 121.223 0.144 0.000 2.012 148 L HA -0.142 4.199 4.340 0.001 0.000 0.210 148 L C 2.723 179.660 176.870 0.112 0.000 1.073 148 L CA 1.751 56.658 54.840 0.112 0.000 0.748 148 L CB -1.255 40.871 42.059 0.112 0.000 0.891 148 L HN -0.141 nan 8.230 nan 0.000 0.431 149 I N -1.143 119.529 120.570 0.170 0.000 2.315 149 I HA -0.225 3.945 4.170 0.001 0.000 0.248 149 I C 2.340 178.588 176.117 0.217 0.000 1.117 149 I CA 0.852 62.257 61.300 0.175 0.000 1.404 149 I CB -0.341 37.831 38.000 0.286 0.000 1.071 149 I HN 0.290 nan 8.210 nan 0.000 0.419 150 E N 0.759 121.142 120.200 0.305 0.000 2.160 150 E HA -0.200 4.151 4.350 0.001 0.000 0.195 150 E C 1.474 178.173 176.600 0.165 0.000 0.991 150 E CA 0.950 57.522 56.400 0.287 0.000 0.810 150 E CB -0.135 29.719 29.700 0.257 0.000 0.742 150 E HN 0.482 nan 8.360 nan 0.000 0.466 151 E N 0.275 120.543 120.200 0.114 0.000 2.445 151 E HA 0.049 4.400 4.350 0.001 0.000 0.189 151 E C 0.084 176.704 176.600 0.033 0.000 1.069 151 E CA -0.060 56.378 56.400 0.063 0.000 0.871 151 E CB 0.168 29.898 29.700 0.051 0.000 0.991 151 E HN -0.008 nan 8.360 nan 0.000 0.481 152 S N 0.716 116.434 115.700 0.029 0.000 3.533 152 S HA -0.169 4.302 4.470 0.001 0.000 0.347 152 S C 0.462 175.048 174.600 -0.023 0.000 1.101 152 S CA 0.316 58.504 58.200 -0.020 0.000 1.009 152 S CB -1.156 62.023 63.200 -0.035 0.000 0.916 152 S HN 0.247 nan 8.310 nan 0.000 0.496 153 I N 1.762 122.330 120.570 -0.005 0.000 2.278 153 I HA 0.150 4.321 4.170 0.001 0.000 0.300 153 I C 1.074 177.172 176.117 -0.033 0.000 1.174 153 I CA 0.319 61.612 61.300 -0.012 0.000 1.347 153 I CB -0.688 37.315 38.000 0.005 0.000 1.473 153 I HN 0.356 nan 8.210 nan 0.000 0.595 154 L N 4.980 126.175 121.223 -0.048 0.000 2.808 154 L HA 0.284 4.625 4.340 0.001 0.000 0.246 154 L C 0.707 177.545 176.870 -0.054 0.000 1.153 154 L CA 0.036 54.836 54.840 -0.066 0.000 0.956 154 L CB 0.039 42.045 42.059 -0.087 0.000 1.270 154 L HN 0.606 nan 8.230 nan 0.000 0.528 155 E N -1.101 119.077 120.200 -0.037 0.000 2.442 155 E HA 0.613 4.964 4.350 0.001 0.000 0.278 155 E C -0.361 176.231 176.600 -0.014 0.000 1.082 155 E CA -0.467 55.920 56.400 -0.022 0.000 0.861 155 E CB 1.546 31.234 29.700 -0.020 0.000 1.462 155 E HN -0.064 nan 8.360 nan 0.000 0.458 156 G N 0.860 109.657 108.800 -0.005 0.000 2.685 156 G HA2 -0.263 3.697 3.960 0.001 0.000 0.387 156 G HA3 -0.263 3.697 3.960 0.001 0.000 0.387 156 G C 0.336 175.238 174.900 0.004 0.000 1.324 156 G CA 0.327 45.425 45.100 -0.004 0.000 0.878 156 G HN 0.759 nan 8.290 nan 0.000 0.527 157 E N -0.648 119.551 120.200 -0.001 0.000 2.110 157 E HA -0.036 4.315 4.350 0.001 0.000 0.193 157 E C 2.539 179.142 176.600 0.005 0.000 0.988 157 E CA 2.109 58.510 56.400 0.001 0.000 0.804 157 E CB -0.149 29.545 29.700 -0.010 0.000 0.745 157 E HN 0.793 nan 8.360 nan 0.000 0.458 158 L N 0.042 121.264 121.223 -0.001 0.000 2.046 158 L HA -0.048 4.292 4.340 0.001 0.000 0.208 158 L C 2.186 179.063 176.870 0.011 0.000 1.077 158 L CA 1.587 56.427 54.840 -0.001 0.000 0.747 158 L CB -0.921 41.135 42.059 -0.005 0.000 0.896 158 L HN 0.375 nan 8.230 nan 0.000 0.432 159 L N -0.157 121.071 121.223 0.008 0.000 2.017 159 L HA -0.202 4.139 4.340 0.001 0.000 0.208 159 L C 2.523 179.412 176.870 0.032 0.000 1.073 159 L CA 2.211 57.050 54.840 -0.001 0.000 0.745 159 L CB -0.934 41.103 42.059 -0.037 0.000 0.894 159 L HN 0.500 nan 8.230 nan 0.000 0.432 160 E N -0.895 119.342 120.200 0.062 0.000 2.085 160 E HA -0.207 4.144 4.350 0.001 0.000 0.194 160 E C 1.966 178.665 176.600 0.165 0.000 0.994 160 E CA 2.242 58.727 56.400 0.142 0.000 0.801 160 E CB -0.548 29.230 29.700 0.130 0.000 0.743 160 E HN 0.537 nan 8.360 nan 0.000 0.453 161 T N -0.383 114.227 114.554 0.093 0.000 2.821 161 T HA -0.171 4.180 4.350 0.001 0.000 0.267 161 T C 2.001 176.762 174.700 0.103 0.000 1.046 161 T CA 1.156 63.308 62.100 0.087 0.000 1.139 161 T CB -0.773 68.106 68.868 0.018 0.000 0.871 161 T HN 0.371 nan 8.240 nan 0.000 0.454 162 C N 1.326 120.668 119.300 0.070 0.000 2.432 162 C HA 0.019 4.480 4.460 0.001 0.000 0.277 162 C C 2.723 177.799 174.990 0.142 0.000 1.249 162 C CA 0.631 59.699 59.018 0.083 0.000 1.725 162 C CB -1.219 26.614 27.740 0.155 0.000 2.028 162 C HN 0.530 nan 8.230 nan 0.000 0.477 163 M N -0.623 119.041 119.600 0.107 0.000 2.080 163 M HA -0.170 4.310 4.480 0.001 0.000 0.260 163 M C 2.346 178.418 176.300 -0.381 0.000 1.068 163 M CA 2.021 57.193 55.300 -0.214 0.000 1.109 163 M CB -1.120 31.365 32.600 -0.193 0.000 1.342 163 M HN 0.608 nan 8.290 nan 0.000 0.405 164 H N -0.483 118.542 119.070 -0.075 0.000 2.321 164 H HA -0.232 4.325 4.556 0.001 0.000 0.300 164 H C 2.060 177.370 175.328 -0.031 0.000 1.087 164 H CA 2.209 58.297 56.048 0.065 0.000 1.319 164 H CB -0.343 29.527 29.762 0.181 0.000 1.379 164 H HN 0.395 nan 8.280 nan 0.000 0.501 165 Y N 0.713 120.951 120.300 -0.103 0.000 2.069 165 Y HA -0.354 4.196 4.550 0.001 0.000 0.278 165 Y C 2.126 177.799 175.900 -0.377 0.000 1.175 165 Y CA 2.404 60.340 58.100 -0.274 0.000 1.134 165 Y CB -0.939 37.270 38.460 -0.417 0.000 0.965 165 Y HN 0.224 nan 8.280 nan 0.000 0.498 166 Y N -2.111 117.961 120.300 -0.380 0.000 2.286 166 Y HA -0.121 4.429 4.550 0.001 0.000 0.293 166 Y C 2.129 177.835 175.900 -0.323 0.000 1.124 166 Y CA 1.135 58.927 58.100 -0.513 0.000 1.178 166 Y CB -0.356 37.673 38.460 -0.718 0.000 1.010 166 Y HN 0.064 nan 8.280 nan 0.000 0.536 167 F N -1.505 118.365 119.950 -0.134 0.000 2.473 167 F HA -0.109 4.418 4.527 0.001 0.000 0.294 167 F C 2.243 177.987 175.800 -0.093 0.000 1.103 167 F CA 0.394 58.307 58.000 -0.144 0.000 1.442 167 F CB -0.364 38.338 39.000 -0.497 0.000 1.097 167 F HN -0.128 nan 8.300 nan 0.000 0.547 168 T N 1.019 115.535 114.554 -0.063 0.000 2.699 168 T HA -0.156 4.194 4.350 0.001 0.000 0.268 168 T C -0.553 174.137 174.700 -0.017 0.000 1.036 168 T CA 1.440 63.460 62.100 -0.133 0.000 1.147 168 T CB -1.302 67.301 68.868 -0.442 0.000 0.862 168 T HN 0.128 nan 8.240 nan 0.000 0.446 169 P HA 0.133 nan 4.420 nan 0.000 0.234 169 P C 0.080 177.404 177.300 0.040 0.000 1.167 169 P CA 0.279 63.370 63.100 -0.014 0.000 0.763 169 P CB -0.217 31.444 31.700 -0.065 0.000 0.835 170 L N 0.462 121.745 121.223 0.099 0.000 2.499 170 L HA -0.033 4.307 4.340 0.001 0.000 0.273 170 L C 1.492 178.409 176.870 0.078 0.000 1.195 170 L CA 0.520 55.421 54.840 0.102 0.000 0.882 170 L CB 0.299 42.459 42.059 0.169 0.000 1.133 170 L HN 0.020 nan 8.230 nan 0.000 0.483 171 E N 3.278 123.498 120.200 0.033 0.000 2.400 171 E HA 0.165 4.515 4.350 0.001 0.000 0.195 171 E C -0.219 176.381 176.600 0.001 0.000 1.012 171 E CA 0.319 56.732 56.400 0.023 0.000 0.875 171 E CB 0.432 30.136 29.700 0.005 0.000 0.859 171 E HN 0.496 nan 8.360 nan 0.000 0.498 172 I N 1.456 122.011 120.570 -0.026 0.000 2.474 172 I HA 0.172 4.342 4.170 0.001 0.000 0.294 172 I C -0.795 175.243 176.117 -0.133 0.000 1.005 172 I CA -1.249 60.008 61.300 -0.070 0.000 1.113 172 I CB 1.916 39.871 38.000 -0.076 0.000 1.289 172 I HN -0.069 nan 8.210 nan 0.000 0.436 173 L N 9.146 130.245 121.223 -0.206 0.000 2.342 173 L HA 0.448 4.789 4.340 0.001 0.000 0.285 173 L C -2.159 174.512 176.870 -0.331 0.000 1.095 173 L CA -1.644 52.977 54.840 -0.365 0.000 0.843 173 L CB -0.141 41.651 42.059 -0.446 0.000 1.201 173 L HN 0.315 nan 8.230 nan 0.000 0.445 174 P HA 0.110 nan 4.420 nan 0.000 0.271 174 P C -0.420 176.668 177.300 -0.354 0.000 1.216 174 P CA -0.045 62.822 63.100 -0.389 0.000 0.776 174 P CB 0.900 32.289 31.700 -0.519 0.000 0.881 175 E N 0.330 120.393 120.200 -0.228 0.000 2.364 175 E HA 0.114 4.465 4.350 0.001 0.000 0.196 175 E C -0.066 176.441 176.600 -0.155 0.000 0.990 175 E CA 0.333 56.632 56.400 -0.169 0.000 0.886 175 E CB 0.487 30.126 29.700 -0.102 0.000 0.866 175 E HN 0.214 nan 8.360 nan 0.000 0.493 176 V N 1.865 121.679 119.914 -0.167 0.000 2.638 176 V HA 0.389 4.509 4.120 0.001 0.000 0.306 176 V C -0.661 175.329 176.094 -0.174 0.000 1.052 176 V CA -0.648 61.568 62.300 -0.140 0.000 0.885 176 V CB 2.155 33.913 31.823 -0.109 0.000 0.999 176 V HN 0.054 nan 8.190 nan 0.000 0.424 177 I N 5.127 125.608 120.570 -0.149 0.000 2.439 177 I HA 0.475 4.645 4.170 0.001 0.000 0.285 177 I C -0.587 175.487 176.117 -0.072 0.000 1.021 177 I CA -0.419 60.799 61.300 -0.137 0.000 1.091 177 I CB 1.984 39.887 38.000 -0.162 0.000 1.242 177 I HN 0.443 nan 8.210 nan 0.000 0.439 178 I N 6.771 127.285 120.570 -0.094 0.000 2.352 178 I HA 0.174 4.344 4.170 0.001 0.000 0.290 178 I C 0.206 176.296 176.117 -0.045 0.000 1.036 178 I CA -0.437 60.800 61.300 -0.106 0.000 1.336 178 I CB 0.776 38.625 38.000 -0.252 0.000 1.407 178 I HN 0.376 nan 8.210 nan 0.000 0.497 179 L N 7.140 128.381 121.223 0.031 0.000 2.391 179 L HA 0.192 4.532 4.340 0.001 0.000 0.249 179 L C 1.312 178.181 176.870 -0.003 0.000 1.308 179 L CA -0.163 54.760 54.840 0.137 0.000 1.209 179 L CB -0.318 41.827 42.059 0.143 0.000 1.401 179 L HN 0.788 nan 8.230 nan 0.000 0.416 180 G N 0.797 109.540 108.800 -0.094 0.000 3.530 180 G HA2 0.206 4.167 3.960 0.001 0.000 0.269 180 G HA3 0.206 4.167 3.960 0.001 0.000 0.269 180 G C -0.185 174.590 174.900 -0.209 0.000 1.314 180 G CA -0.078 44.911 45.100 -0.185 0.000 1.441 180 G HN 0.571 nan 8.290 nan 0.000 0.595 181 C N 0.012 119.070 119.300 -0.404 0.000 2.985 181 C HA 0.504 4.964 4.460 0.001 0.000 0.332 181 C C 1.936 176.701 174.990 -0.375 0.000 1.164 181 C CA 0.207 58.861 59.018 -0.607 0.000 1.347 181 C CB 0.863 27.678 27.740 -1.542 0.000 1.764 181 C HN 0.517 nan 8.230 nan 0.000 0.489 182 T N 0.873 115.341 114.554 -0.144 0.000 2.778 182 T HA -0.214 4.137 4.350 0.001 0.000 0.269 182 T C 1.123 175.934 174.700 0.184 0.000 1.050 182 T CA 2.243 64.353 62.100 0.015 0.000 1.137 182 T CB -0.441 68.434 68.868 0.013 0.000 0.860 182 T HN 0.903 nan 8.240 nan 0.000 0.468 183 H N 0.022 119.118 119.070 0.042 0.000 2.482 183 H HA 0.344 4.900 4.556 0.001 0.000 0.286 183 H C 1.750 177.292 175.328 0.357 0.000 1.017 183 H CA 0.278 56.527 56.048 0.336 0.000 1.322 183 H CB -0.545 29.443 29.762 0.376 0.000 1.426 183 H HN 0.501 nan 8.280 nan 0.000 0.546 184 F N 0.364 120.440 119.950 0.210 0.000 2.293 184 F HA -0.047 4.481 4.527 0.001 0.000 0.300 184 F C -0.562 175.267 175.800 0.048 0.000 1.086 184 F CA -0.170 57.903 58.000 0.122 0.000 1.375 184 F CB -1.059 38.025 39.000 0.140 0.000 1.045 184 F HN 0.206 nan 8.300 nan 0.000 0.516 185 P HA -0.206 nan 4.420 nan 0.000 0.217 185 P C 1.436 178.792 177.300 0.094 0.000 1.148 185 P CA 1.232 64.408 63.100 0.127 0.000 0.834 185 P CB -0.045 31.693 31.700 0.063 0.000 0.783 186 L N -1.307 119.932 121.223 0.027 0.000 2.362 186 L HA -0.055 4.286 4.340 0.001 0.000 0.219 186 L C 1.830 178.663 176.870 -0.063 0.000 1.134 186 L CA 1.480 56.263 54.840 -0.094 0.000 0.807 186 L CB -0.932 40.950 42.059 -0.297 0.000 0.927 186 L HN 0.097 nan 8.230 nan 0.000 0.447 187 I N -5.664 114.891 120.570 -0.024 0.000 3.833 187 I HA 0.419 4.589 4.170 0.001 0.000 0.328 187 I C 1.794 177.903 176.117 -0.013 0.000 1.554 187 I CA 0.029 61.289 61.300 -0.066 0.000 1.116 187 I CB -0.206 37.678 38.000 -0.192 0.000 1.182 187 I HN -0.085 nan 8.210 nan 0.000 0.459 188 A N 1.499 124.347 122.820 0.047 0.000 1.883 188 A HA -0.226 4.095 4.320 0.001 0.000 0.217 188 A C 2.315 179.948 177.584 0.082 0.000 1.186 188 A CA 2.045 54.134 52.037 0.087 0.000 0.624 188 A CB -0.586 18.487 19.000 0.122 0.000 0.822 188 A HN 0.648 nan 8.150 nan 0.000 0.444 189 Q N -0.740 119.098 119.800 0.063 0.000 2.124 189 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 189 Q C 1.980 178.027 176.000 0.078 0.000 0.977 189 Q CA 1.254 57.097 55.803 0.065 0.000 0.850 189 Q CB -0.126 28.639 28.738 0.045 0.000 0.901 189 Q HN 0.452 nan 8.270 nan 0.000 0.429 190 K N 0.742 121.175 120.400 0.056 0.000 2.057 190 K HA -0.096 4.224 4.320 0.001 0.000 0.207 190 K C 1.997 178.687 176.600 0.151 0.000 1.049 190 K CA 1.012 57.343 56.287 0.074 0.000 0.931 190 K CB -0.290 32.217 32.500 0.011 0.000 0.714 190 K HN 0.290 nan 8.250 nan 0.000 0.440 191 I N 1.205 121.861 120.570 0.143 0.000 2.179 191 I HA -0.272 3.898 4.170 0.001 0.000 0.242 191 I C 2.228 178.547 176.117 0.337 0.000 1.088 191 I CA 1.313 62.769 61.300 0.260 0.000 1.357 191 I CB -0.302 37.832 38.000 0.223 0.000 1.051 191 I HN 0.238 nan 8.210 nan 0.000 0.409 192 E N 0.858 121.199 120.200 0.234 0.000 2.038 192 E HA -0.207 4.143 4.350 0.001 0.000 0.195 192 E C 2.302 179.046 176.600 0.240 0.000 1.000 192 E CA 1.398 57.931 56.400 0.222 0.000 0.803 192 E CB -0.442 29.339 29.700 0.134 0.000 0.750 192 E HN 0.603 nan 8.360 nan 0.000 0.448 193 G N 0.279 109.192 108.800 0.189 0.000 2.442 193 G HA2 -0.314 3.647 3.960 0.001 0.000 0.219 193 G HA3 -0.314 3.647 3.960 0.001 0.000 0.219 193 G C 1.375 176.390 174.900 0.191 0.000 1.141 193 G CA 0.951 46.145 45.100 0.157 0.000 0.763 193 G HN 0.293 nan 8.290 nan 0.000 0.554 194 Y N 0.523 120.904 120.300 0.134 0.000 2.097 194 Y HA -0.109 4.442 4.550 0.001 0.000 0.282 194 Y C 2.426 178.379 175.900 0.088 0.000 1.152 194 Y CA 1.859 60.035 58.100 0.126 0.000 1.136 194 Y CB -0.263 38.214 38.460 0.029 0.000 0.975 194 Y HN 0.177 nan 8.280 nan 0.000 0.498 195 F N -0.494 119.708 119.950 0.420 0.000 2.186 195 F HA -0.230 4.298 4.527 0.001 0.000 0.299 195 F C 2.409 178.386 175.800 0.294 0.000 1.090 195 F CA 1.476 59.711 58.000 0.392 0.000 1.307 195 F CB -0.456 38.658 39.000 0.190 0.000 1.019 195 F HN 0.069 nan 8.300 nan 0.000 0.489 196 M N -0.418 119.370 119.600 0.315 0.000 2.117 196 M HA -0.106 4.375 4.480 0.001 0.000 0.262 196 M C 2.533 178.894 176.300 0.101 0.000 1.065 196 M CA 1.821 57.235 55.300 0.191 0.000 1.114 196 M CB -1.013 31.666 32.600 0.132 0.000 1.361 196 M HN 0.261 nan 8.290 nan 0.000 0.408 197 G N -1.029 107.783 108.800 0.020 0.000 2.394 197 G HA2 -0.157 3.804 3.960 0.001 0.000 0.214 197 G HA3 -0.157 3.804 3.960 0.001 0.000 0.214 197 G C 1.310 176.047 174.900 -0.271 0.000 1.176 197 G CA 0.453 45.472 45.100 -0.136 0.000 0.786 197 G HN 0.443 nan 8.290 nan 0.000 0.533 198 H N -0.665 118.184 119.070 -0.367 0.000 2.423 198 H HA 0.050 4.606 4.556 0.001 0.000 0.297 198 H C 1.283 176.186 175.328 -0.709 0.000 1.075 198 H CA 0.915 56.584 56.048 -0.632 0.000 1.342 198 H CB 0.107 29.268 29.762 -1.002 0.000 1.395 198 H HN 0.433 nan 8.280 nan 0.000 0.530 199 F N -0.601 119.382 119.950 0.055 0.000 2.661 199 F HA 0.411 4.938 4.527 0.001 0.000 0.306 199 F C 1.147 176.973 175.800 0.042 0.000 1.094 199 F CA 0.277 58.320 58.000 0.072 0.000 1.254 199 F CB 0.576 39.656 39.000 0.134 0.000 1.040 199 F HN -0.059 nan 8.300 nan 0.000 0.562 200 A N 1.396 124.280 122.820 0.106 0.000 2.466 200 A HA -0.227 4.094 4.320 0.001 0.000 0.295 200 A C -0.277 177.368 177.584 0.101 0.000 1.465 200 A CA 0.367 52.444 52.037 0.065 0.000 0.744 200 A CB -2.346 16.673 19.000 0.032 0.000 1.098 200 A HN 0.405 nan 8.150 nan 0.000 0.402 201 L N 0.611 121.910 121.223 0.126 0.000 2.289 201 L HA 0.413 4.753 4.340 0.001 0.000 0.285 201 L C -0.649 176.265 176.870 0.074 0.000 1.049 201 L CA -2.011 52.894 54.840 0.108 0.000 0.804 201 L CB 1.187 43.328 42.059 0.136 0.000 1.195 201 L HN 0.259 nan 8.230 nan 0.000 0.428 202 P HA -0.033 nan 4.420 nan 0.000 0.221 202 P C 0.285 177.610 177.300 0.041 0.000 1.150 202 P CA 0.830 63.953 63.100 0.040 0.000 0.800 202 P CB 0.126 31.844 31.700 0.030 0.000 0.787 203 T N -4.166 110.415 114.554 0.045 0.000 2.883 203 T HA 0.580 4.931 4.350 0.001 0.000 0.301 203 T C -3.179 171.552 174.700 0.052 0.000 1.158 203 T CA -2.183 59.942 62.100 0.043 0.000 1.007 203 T CB 2.375 71.261 68.868 0.029 0.000 1.186 203 T HN -0.189 nan 8.240 nan 0.000 0.499 204 P HA 0.493 nan 4.420 nan 0.000 0.278 204 P C -2.719 174.588 177.300 0.011 0.000 1.266 204 P CA -1.544 61.595 63.100 0.064 0.000 0.807 204 P CB -0.795 30.954 31.700 0.080 0.000 1.094 205 P HA 0.077 nan 4.420 nan 0.000 0.268 205 P C -0.292 176.970 177.300 -0.063 0.000 1.208 205 P CA -0.171 62.862 63.100 -0.111 0.000 0.777 205 P CB 0.097 31.634 31.700 -0.271 0.000 0.875 206 L N 3.195 124.382 121.223 -0.060 0.000 2.418 206 L HA 0.164 4.505 4.340 0.001 0.000 0.274 206 L C -0.880 175.973 176.870 -0.030 0.000 1.135 206 L CA 0.160 54.983 54.840 -0.028 0.000 0.870 206 L CB -0.632 41.413 42.059 -0.024 0.000 1.154 206 L HN 0.114 nan 8.230 nan 0.000 0.462 207 L N 6.582 127.809 121.223 0.008 0.000 2.289 207 L HA 0.426 4.767 4.340 0.001 0.000 0.285 207 L C -0.234 176.670 176.870 0.058 0.000 1.049 207 L CA -0.076 54.781 54.840 0.029 0.000 0.804 207 L CB 1.323 43.422 42.059 0.066 0.000 1.195 207 L HN 0.423 nan 8.230 nan 0.000 0.428 208 I N 3.470 124.071 120.570 0.051 0.000 2.315 208 I HA 0.197 4.368 4.170 0.001 0.000 0.291 208 I C 0.091 176.286 176.117 0.129 0.000 1.006 208 I CA -0.349 60.999 61.300 0.079 0.000 1.265 208 I CB 0.724 38.747 38.000 0.039 0.000 1.387 208 I HN 0.521 nan 8.210 nan 0.000 0.475 209 H N 5.549 124.659 119.070 0.067 0.000 2.517 209 H HA 0.288 4.845 4.556 0.001 0.000 0.317 209 H C 0.581 175.964 175.328 0.091 0.000 1.080 209 H CA -0.030 56.070 56.048 0.086 0.000 1.301 209 H CB 1.607 31.419 29.762 0.084 0.000 1.425 209 H HN 0.581 nan 8.280 nan 0.000 0.471 210 S N 2.928 118.660 115.700 0.054 0.000 2.382 210 S HA -0.124 4.346 4.470 0.001 0.000 0.228 210 S C 2.208 176.941 174.600 0.222 0.000 1.027 210 S CA 1.033 59.304 58.200 0.118 0.000 0.991 210 S CB -0.125 63.104 63.200 0.047 0.000 0.823 210 S HN 0.843 nan 8.310 nan 0.000 0.469 211 G N 2.259 111.282 108.800 0.371 0.000 2.433 211 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 211 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 211 G C 1.025 176.103 174.900 0.297 0.000 1.186 211 G CA 1.055 46.393 45.100 0.397 0.000 0.779 211 G HN 0.393 nan 8.290 nan 0.000 0.543 212 D N 1.059 121.638 120.400 0.297 0.000 2.144 212 D HA -0.034 4.607 4.640 0.001 0.000 0.199 212 D C 2.789 179.174 176.300 0.141 0.000 0.984 212 D CA 1.197 55.264 54.000 0.111 0.000 0.834 212 D CB -0.427 40.371 40.800 -0.004 0.000 0.955 212 D HN 0.318 nan 8.370 nan 0.000 0.465 213 A N 0.950 123.876 122.820 0.176 0.000 1.898 213 A HA -0.097 4.224 4.320 0.001 0.000 0.216 213 A C 2.288 179.979 177.584 0.178 0.000 1.181 213 A CA 0.661 52.789 52.037 0.153 0.000 0.620 213 A CB -0.667 18.415 19.000 0.136 0.000 0.819 213 A HN 0.251 nan 8.150 nan 0.000 0.442 214 I N -0.459 120.224 120.570 0.189 0.000 2.394 214 I HA -0.161 4.010 4.170 0.001 0.000 0.251 214 I C 2.141 178.409 176.117 0.251 0.000 1.136 214 I CA 0.897 62.335 61.300 0.229 0.000 1.425 214 I CB 0.041 38.159 38.000 0.198 0.000 1.079 214 I HN 0.164 nan 8.210 nan 0.000 0.425 215 V N 1.194 121.223 119.914 0.191 0.000 2.287 215 V HA -0.299 3.821 4.120 0.001 0.000 0.248 215 V C 2.326 178.491 176.094 0.118 0.000 1.053 215 V CA 2.117 64.502 62.300 0.141 0.000 1.027 215 V CB -0.651 31.229 31.823 0.094 0.000 0.646 215 V HN 0.468 nan 8.190 nan 0.000 0.447 216 E N -1.066 119.210 120.200 0.127 0.000 2.106 216 E HA -0.243 4.108 4.350 0.001 0.000 0.192 216 E C 2.119 178.793 176.600 0.124 0.000 0.984 216 E CA 1.597 58.058 56.400 0.103 0.000 0.806 216 E CB -0.238 29.522 29.700 0.101 0.000 0.750 216 E HN 0.759 nan 8.360 nan 0.000 0.458 217 Y N 1.661 122.002 120.300 0.068 0.000 2.145 217 Y HA -0.181 4.369 4.550 0.001 0.000 0.286 217 Y C 2.003 177.957 175.900 0.090 0.000 1.145 217 Y CA 1.330 59.470 58.100 0.066 0.000 1.148 217 Y CB -0.303 38.203 38.460 0.078 0.000 0.981 217 Y HN -0.084 nan 8.280 nan 0.000 0.507 218 L N 0.013 121.284 121.223 0.080 0.000 2.046 218 L HA -0.274 4.067 4.340 0.001 0.000 0.208 218 L C 2.559 179.433 176.870 0.006 0.000 1.077 218 L CA 1.682 56.580 54.840 0.096 0.000 0.747 218 L CB -0.682 41.541 42.059 0.273 0.000 0.896 218 L HN 0.302 nan 8.230 nan 0.000 0.432 219 Q N -0.231 119.558 119.800 -0.019 0.000 2.096 219 Q HA -0.281 4.059 4.340 0.001 0.000 0.204 219 Q C 2.291 178.245 176.000 -0.078 0.000 0.982 219 Q CA 2.139 57.915 55.803 -0.045 0.000 0.850 219 Q CB -0.111 28.609 28.738 -0.031 0.000 0.901 219 Q HN 0.673 nan 8.270 nan 0.000 0.422 220 Q N 0.380 120.109 119.800 -0.119 0.000 2.033 220 Q HA -0.141 4.200 4.340 0.001 0.000 0.196 220 Q C 1.910 177.758 176.000 -0.253 0.000 0.970 220 Q CA 1.279 56.994 55.803 -0.147 0.000 0.828 220 Q CB -0.289 28.385 28.738 -0.106 0.000 0.895 220 Q HN -0.017 nan 8.270 nan 0.000 0.440 221 K N 0.567 120.678 120.400 -0.482 0.000 2.063 221 K HA -0.150 4.170 4.320 0.001 0.000 0.208 221 K C 0.558 176.723 176.600 -0.724 0.000 1.048 221 K CA 1.484 57.328 56.287 -0.738 0.000 0.928 221 K CB -0.136 31.577 32.500 -1.312 0.000 0.713 221 K HN 0.463 nan 8.250 nan 0.000 0.442 222 Y N -0.600 119.602 120.300 -0.163 0.000 2.681 222 Y HA 0.445 4.996 4.550 0.001 0.000 0.267 222 Y C 0.358 176.221 175.900 -0.062 0.000 1.166 222 Y CA -0.109 57.946 58.100 -0.075 0.000 1.209 222 Y CB 0.404 38.851 38.460 -0.021 0.000 1.161 222 Y HN 0.145 nan 8.280 nan 0.000 0.534 223 A N 0.496 123.310 122.820 -0.010 0.000 2.748 223 A HA -0.260 4.060 4.320 0.001 0.000 0.297 223 A C -0.115 177.465 177.584 -0.007 0.000 1.508 223 A CA 0.482 52.509 52.037 -0.016 0.000 0.799 223 A CB -2.393 16.600 19.000 -0.012 0.000 1.011 223 A HN 0.503 nan 8.150 nan 0.000 0.500 224 L N -0.675 120.540 121.223 -0.014 0.000 2.349 224 L HA 0.415 4.755 4.340 0.001 0.000 0.275 224 L C 0.687 177.512 176.870 -0.075 0.000 1.115 224 L CA -0.337 54.467 54.840 -0.060 0.000 0.820 224 L CB 0.796 42.777 42.059 -0.130 0.000 1.135 224 L HN 0.315 nan 8.230 nan 0.000 0.445 225 K N 1.587 121.942 120.400 -0.075 0.000 2.143 225 K HA 0.124 4.444 4.320 0.001 0.000 0.272 225 K C 0.644 177.196 176.600 -0.080 0.000 1.001 225 K CA -0.170 56.080 56.287 -0.061 0.000 0.915 225 K CB 0.899 33.375 32.500 -0.040 0.000 1.047 225 K HN 0.327 nan 8.250 nan 0.000 0.458 226 N N 1.838 120.502 118.700 -0.060 0.000 2.571 226 N HA -0.026 4.715 4.740 0.001 0.000 0.189 226 N C -0.527 174.954 175.510 -0.050 0.000 1.154 226 N CA 0.789 53.804 53.050 -0.060 0.000 0.907 226 N CB 0.001 38.465 38.487 -0.038 0.000 0.977 226 N HN 0.548 nan 8.380 nan 0.000 0.449 227 N N -1.142 117.532 118.700 -0.043 0.000 2.545 227 N HA 0.177 4.917 4.740 0.001 0.000 0.283 227 N C 0.041 175.536 175.510 -0.024 0.000 1.596 227 N CA -0.023 53.011 53.050 -0.027 0.000 0.862 227 N CB 0.717 39.197 38.487 -0.011 0.000 1.422 227 N HN 0.096 nan 8.380 nan 0.000 0.489 228 A N -0.252 122.541 122.820 -0.045 0.000 2.014 228 A HA 0.022 4.342 4.320 0.001 0.000 0.218 228 A C 0.945 178.522 177.584 -0.011 0.000 1.163 228 A CA 0.694 52.711 52.037 -0.034 0.000 0.652 228 A CB 0.055 19.018 19.000 -0.060 0.000 0.808 228 A HN 0.452 nan 8.150 nan 0.000 0.449 229 C N -0.881 118.413 119.300 -0.011 0.000 2.369 229 C HA 0.555 5.015 4.460 0.001 0.000 0.322 229 C C 1.809 176.822 174.990 0.038 0.000 1.258 229 C CA 0.061 59.091 59.018 0.020 0.000 1.487 229 C CB 0.362 28.115 27.740 0.022 0.000 2.165 229 C HN 0.538 nan 8.230 nan 0.000 0.483 230 T N 3.286 117.884 114.554 0.072 0.000 2.777 230 T HA 0.031 4.381 4.350 0.001 0.000 0.266 230 T C -0.081 174.732 174.700 0.189 0.000 1.040 230 T CA 1.353 63.517 62.100 0.106 0.000 1.141 230 T CB -0.108 68.821 68.868 0.103 0.000 0.868 230 T HN 0.670 nan 8.240 nan 0.000 0.444 231 F N 2.750 122.715 119.950 0.025 0.000 2.839 231 F HA 0.385 4.913 4.527 0.001 0.000 0.344 231 F C -2.729 173.094 175.800 0.039 0.000 1.242 231 F CA -2.311 55.707 58.000 0.031 0.000 1.091 231 F CB 1.444 40.461 39.000 0.027 0.000 1.374 231 F HN -0.159 nan 8.300 nan 0.000 0.553 232 P HA 0.230 nan 4.420 nan 0.000 0.277 232 P C -1.554 175.643 177.300 -0.171 0.000 1.240 232 P CA -0.531 62.457 63.100 -0.187 0.000 0.798 232 P CB 1.663 33.257 31.700 -0.177 0.000 0.979 233 K N 1.643 122.040 120.400 -0.004 0.000 2.258 233 K HA 0.406 4.726 4.320 0.001 0.000 0.284 233 K C -1.195 175.388 176.600 -0.029 0.000 1.051 233 K CA -0.435 55.873 56.287 0.036 0.000 0.923 233 K CB 0.427 32.977 32.500 0.083 0.000 1.046 233 K HN 0.194 nan 8.250 nan 0.000 0.474 234 V N 4.360 124.235 119.914 -0.066 0.000 2.588 234 V HA 0.316 4.437 4.120 0.001 0.000 0.304 234 V C -0.664 175.313 176.094 -0.195 0.000 1.042 234 V CA -0.847 61.337 62.300 -0.193 0.000 0.877 234 V CB 1.657 33.257 31.823 -0.370 0.000 0.996 234 V HN 0.858 nan 8.190 nan 0.000 0.425 235 E N 3.638 123.749 120.200 -0.148 0.000 2.175 235 E HA 0.522 4.872 4.350 0.001 0.000 0.278 235 E C -1.517 174.968 176.600 -0.193 0.000 0.969 235 E CA -0.408 55.953 56.400 -0.064 0.000 0.796 235 E CB 1.828 31.639 29.700 0.186 0.000 1.104 235 E HN 0.497 nan 8.360 nan 0.000 0.395 236 F N 2.475 122.427 119.950 0.003 0.000 2.415 236 F HA 0.308 4.836 4.527 0.001 0.000 0.348 236 F C 0.619 176.348 175.800 -0.118 0.000 1.119 236 F CA -0.426 57.625 58.000 0.085 0.000 1.069 236 F CB 0.959 39.998 39.000 0.065 0.000 1.124 236 F HN 0.323 nan 8.300 nan 0.000 0.472 237 H N 1.565 120.889 119.070 0.423 0.000 2.768 237 H HA 0.844 5.400 4.556 0.001 0.000 0.371 237 H C -0.982 174.461 175.328 0.191 0.000 1.151 237 H CA -1.070 55.166 56.048 0.313 0.000 1.165 237 H CB 2.136 32.116 29.762 0.364 0.000 1.722 237 H HN 0.717 nan 8.280 nan 0.000 0.543 238 A N 0.691 123.643 122.820 0.222 0.000 2.587 238 A HA 0.379 4.700 4.320 0.001 0.000 0.293 238 A C 0.624 178.221 177.584 0.022 0.000 1.087 238 A CA -0.164 51.862 52.037 -0.019 0.000 0.692 238 A CB 1.248 20.247 19.000 -0.002 0.000 1.291 238 A HN 0.692 nan 8.150 nan 0.000 0.407 239 S N 0.460 116.096 115.700 -0.107 0.000 2.470 239 S HA 0.278 4.748 4.470 0.001 0.000 0.225 239 S C 1.128 175.698 174.600 -0.050 0.000 1.006 239 S CA 0.801 58.992 58.200 -0.015 0.000 0.934 239 S CB -0.334 62.841 63.200 -0.043 0.000 0.778 239 S HN 1.487 nan 8.310 nan 0.000 0.517 240 G N 1.092 109.837 108.800 -0.091 0.000 2.510 240 G HA2 0.297 4.258 3.960 0.001 0.000 0.280 240 G HA3 0.297 4.258 3.960 0.001 0.000 0.280 240 G C -0.915 173.913 174.900 -0.120 0.000 1.386 240 G CA -0.562 44.467 45.100 -0.120 0.000 1.047 240 G HN 0.258 nan 8.290 nan 0.000 0.527 241 D N -0.369 119.893 120.400 -0.231 0.000 2.412 241 D HA -0.050 4.590 4.640 0.001 0.000 0.257 241 D C 1.339 177.622 176.300 -0.028 0.000 1.217 241 D CA -0.117 53.746 54.000 -0.228 0.000 0.897 241 D CB 1.494 41.913 40.800 -0.634 0.000 1.132 241 D HN -0.028 nan 8.370 nan 0.000 0.493 242 V N 6.150 126.078 119.914 0.023 0.000 2.871 242 V HA -0.180 3.941 4.120 0.001 0.000 0.256 242 V C 1.960 178.111 176.094 0.095 0.000 1.082 242 V CA 0.716 63.064 62.300 0.079 0.000 1.105 242 V CB -0.235 31.644 31.823 0.094 0.000 0.713 242 V HN 0.561 nan 8.190 nan 0.000 0.473 243 I N -0.948 119.689 120.570 0.112 0.000 2.202 243 I HA -0.143 4.028 4.170 0.001 0.000 0.242 243 I C 2.305 178.559 176.117 0.228 0.000 1.091 243 I CA 1.282 62.669 61.300 0.145 0.000 1.368 243 I CB -1.713 36.388 38.000 0.168 0.000 1.058 243 I HN 0.417 nan 8.210 nan 0.000 0.410 244 W N 1.114 122.407 121.300 -0.012 0.000 2.321 244 W HA -0.191 4.469 4.660 0.001 0.000 0.306 244 W C 2.639 179.149 176.519 -0.014 0.000 1.217 244 W CA 0.958 58.297 57.345 -0.009 0.000 1.257 244 W CB -1.399 28.059 29.460 -0.003 0.000 1.145 244 W HN 0.101 nan 8.180 nan 0.000 0.509 245 L N 0.368 121.718 121.223 0.212 0.000 1.988 245 L HA -0.189 4.152 4.340 0.001 0.000 0.207 245 L C 2.480 179.383 176.870 0.054 0.000 1.071 245 L CA 2.466 57.380 54.840 0.122 0.000 0.744 245 L CB -0.963 41.161 42.059 0.110 0.000 0.893 245 L HN 0.017 nan 8.230 nan 0.000 0.433 246 E N -0.595 119.551 120.200 -0.089 0.000 2.110 246 E HA -0.275 4.075 4.350 0.001 0.000 0.193 246 E C 2.312 178.722 176.600 -0.317 0.000 0.988 246 E CA 1.065 57.208 56.400 -0.428 0.000 0.804 246 E CB -0.046 29.413 29.700 -0.402 0.000 0.745 246 E HN 0.385 nan 8.360 nan 0.000 0.458 247 R N -0.209 120.217 120.500 -0.123 0.000 2.139 247 R HA -0.154 4.186 4.340 0.001 0.000 0.243 247 R C 2.334 178.594 176.300 -0.066 0.000 1.145 247 R CA 1.485 57.533 56.100 -0.088 0.000 0.976 247 R CB -0.027 30.245 30.300 -0.047 0.000 0.866 247 R HN 0.238 nan 8.270 nan 0.000 0.449 248 Q N -0.494 119.306 119.800 -0.000 0.000 2.311 248 Q HA 0.033 4.374 4.340 0.001 0.000 0.203 248 Q C 2.007 178.073 176.000 0.110 0.000 0.954 248 Q CA 1.164 57.055 55.803 0.147 0.000 0.885 248 Q CB -0.065 28.815 28.738 0.238 0.000 0.963 248 Q HN 0.326 nan 8.270 nan 0.000 0.471 249 A N 1.816 124.440 122.820 -0.327 0.000 1.940 249 A HA -0.247 4.073 4.320 0.001 0.000 0.219 249 A C 2.036 179.418 177.584 -0.337 0.000 1.176 249 A CA 1.686 53.214 52.037 -0.849 0.000 0.631 249 A CB -0.345 17.806 19.000 -1.415 0.000 0.814 249 A HN 0.362 nan 8.150 nan 0.000 0.446 250 K N -0.574 119.700 120.400 -0.210 0.000 2.044 250 K HA -0.241 4.079 4.320 0.001 0.000 0.210 250 K C 2.060 178.642 176.600 -0.029 0.000 1.049 250 K CA 1.733 57.959 56.287 -0.102 0.000 0.927 250 K CB -0.188 32.264 32.500 -0.079 0.000 0.713 250 K HN 0.445 nan 8.250 nan 0.000 0.443 251 E N 0.231 120.450 120.200 0.031 0.000 2.046 251 E HA -0.124 4.227 4.350 0.001 0.000 0.190 251 E C 1.670 178.296 176.600 0.043 0.000 0.982 251 E CA 1.163 57.579 56.400 0.028 0.000 0.800 251 E CB -0.166 29.545 29.700 0.019 0.000 0.756 251 E HN 0.326 nan 8.360 nan 0.000 0.449 252 W N 0.287 121.566 121.300 -0.034 0.000 2.402 252 W HA 0.037 4.697 4.660 0.001 0.000 0.286 252 W C 1.681 178.194 176.519 -0.010 0.000 1.221 252 W CA 0.702 58.058 57.345 0.018 0.000 1.257 252 W CB -0.207 29.339 29.460 0.143 0.000 1.120 252 W HN 0.069 nan 8.180 nan 0.000 0.551 253 L N 0.106 121.408 121.223 0.132 0.000 2.592 253 L HA 0.058 4.398 4.340 0.001 0.000 0.227 253 L C 1.531 178.421 176.870 0.033 0.000 1.127 253 L CA 0.142 55.015 54.840 0.056 0.000 0.884 253 L CB -0.682 41.355 42.059 -0.036 0.000 1.065 253 L HN -0.255 nan 8.230 nan 0.000 0.457 254 K N 0.000 120.413 120.400 0.022 0.000 2.780 254 K HA 0.000 4.321 4.320 0.001 0.000 0.191 254 K CA 0.000 56.291 56.287 0.007 0.000 0.838 254 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543